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/BECN1-b553302b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1-b553302b/inputs/seq.fa: 1 curr_seq: _UGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGC 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 45 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.................((((((((........))))))))...._ nucl1: 24, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 23, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 22, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 19, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 18, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 17, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 40 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 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/BECN1-b553302b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1-b553302b/inputs/seq.fa: 1 curr_seq: _UGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGC 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 45 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.................((((((((........))))))))...._ nucl1: 24, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 23, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 22, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 19, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 18, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 17, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 40 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 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/BECN1-b553302b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1-b553302b/inputs/seq.fa: 1 curr_seq: _UGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGC 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 45 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.................((((((((........))))))))...._ nucl1: 24, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 23, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 22, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 19, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 18, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 17, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 40 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 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/BECN1-b553302b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1-b553302b/inputs/seq.fa: 1 curr_seq: _UGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGC 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 45 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.................((((((((........))))))))...._ nucl1: 24, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 23, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 22, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 19, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 18, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 17, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 40 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 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/BECN1-b553302b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1-b553302b/inputs/seq.fa: 1 curr_seq: _UGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGC 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 45 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.................((((((((........))))))))...._ nucl1: 24, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 23, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 22, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 19, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 18, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 17, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 40 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 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/BECN1-b553302b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1-b553302b/inputs/seq.fa: 1 curr_seq: _UGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGC 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 45 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.................((((((((........))))))))...._ nucl1: 24, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 23, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 22, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 19, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 18, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 17, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 40 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 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/BECN1-b553302b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1-b553302b/inputs/seq.fa: 1 curr_seq: _UGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGC 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 45 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.................((((((((........))))))))...._ nucl1: 24, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 23, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 22, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 19, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 18, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 17, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 40 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 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/BECN1-b553302b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1-b553302b/inputs/seq.fa: 1 curr_seq: _UGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGC 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 45 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.................((((((((........))))))))...._ nucl1: 24, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 23, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 22, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 19, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 18, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 17, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 40 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 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/BECN1-b553302b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1-b553302b/inputs/seq.fa: 1 curr_seq: _UGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGC 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 45 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.................((((((((........))))))))...._ nucl1: 24, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 23, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 22, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 19, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 18, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 17, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 40 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 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/BECN1-b553302b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1-b553302b/inputs/seq.fa: 1 curr_seq: _UGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGC 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 45 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.................((((((((........))))))))...._ nucl1: 24, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 23, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 22, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 19, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 18, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 17, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 40 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 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: 214.036193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 214.036193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.692748 (E_RNA) where: Base-Base interactions energy: -7.197 where: short stacking energy: -7.197 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 396.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 214.036193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 214.036193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.692748 (E_RNA) where: Base-Base interactions energy: -7.197 where: short stacking energy: -7.197 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 396.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 214.036193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 214.036193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.692748 (E_RNA) where: Base-Base interactions energy: -7.197 where: short stacking energy: -7.197 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 396.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 214.036193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 214.036193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.692748 (E_RNA) where: Base-Base interactions energy: -7.197 where: short stacking energy: -7.197 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 396.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 214.036193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 214.036193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.692748 (E_RNA) where: Base-Base interactions energy: -7.197 where: short stacking energy: -7.197 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 396.729 (S_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: 214.036193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 214.036193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.692748 (E_RNA) where: Base-Base interactions energy: -7.197 where: short stacking energy: -7.197 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 396.729 (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: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 214.036193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 214.036193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.692748 (E_RNA) where: Base-Base interactions energy: -7.197 where: short stacking energy: -7.197 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 396.729 (S_DIST_RNA) chem. 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: 214.036193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 214.036193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.692748 (E_RNA) where: Base-Base interactions energy: -7.197 where: short stacking energy: -7.197 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 396.729 (S_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: 214.036193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 214.036193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.692748 (E_RNA) where: Base-Base interactions energy: -7.197 where: short stacking energy: -7.197 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 396.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 214.036193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 214.036193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.692748 (E_RNA) where: Base-Base interactions energy: -7.197 where: short stacking energy: -7.197 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 396.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -388.886842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.886842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.923940 (E_RNA) where: Base-Base interactions energy: -240.712 where: short stacking energy: -130.993 Base-Backbone interact. energy: -0.185 local terms energy: -148.027483 where: bonds (distance) C4'-P energy: -32.920 bonds (distance) P-C4' energy: -31.788 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -33.329 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -305.652100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.652100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.862337 (E_RNA) where: Base-Base interactions energy: -193.287 where: short stacking energy: -77.900 Base-Backbone interact. energy: -0.756 local terms energy: -116.819236 where: bonds (distance) C4'-P energy: -34.191 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -9.017 tors. eta vs tors. theta energy: -17.119 Dist. restrs. and SS energy: 5.210 (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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -320.260171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.260171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.622659 (E_RNA) where: Base-Base interactions energy: -203.097 where: short stacking energy: -96.475 Base-Backbone interact. energy: -0.413 local terms energy: -118.113467 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -23.357 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -20.706 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -323.590117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.590117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.223295 (E_RNA) where: Base-Base interactions energy: -196.526 where: short stacking energy: -86.130 Base-Backbone interact. energy: -0.514 local terms energy: -127.183261 where: bonds (distance) C4'-P energy: -31.745 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -18.450 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: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -358.827379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.827379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.216256 (E_RNA) where: Base-Base interactions energy: -229.653 where: short stacking energy: -101.816 Base-Backbone interact. energy: -0.036 local terms energy: -129.526426 where: bonds (distance) C4'-P energy: -16.629 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -32.703 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -258.359098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.359098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.119080 (E_RNA) where: Base-Base interactions energy: -173.059 where: short stacking energy: -75.174 Base-Backbone interact. energy: 1.270 local terms energy: -91.331016 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -23.533 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -11.668 Dist. restrs. and SS energy: 4.760 (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: 2 Temperature: 1.200000 Total energy: -220.589888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.589888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.762890 (E_RNA) where: Base-Base interactions energy: -128.024 where: short stacking energy: -68.552 Base-Backbone interact. energy: -0.314 local terms energy: -98.424716 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -23.370 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -10.035 Dist. restrs. and SS energy: 6.173 (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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -212.824224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.824224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.270999 (E_RNA) where: Base-Base interactions energy: -120.206 where: short stacking energy: -72.512 Base-Backbone interact. energy: -0.623 local terms energy: -99.441486 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -9.072 Dist. restrs. and SS energy: 7.447 (S_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: -235.043828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.043828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.196487 (E_RNA) where: Base-Base interactions energy: -147.883 where: short stacking energy: -59.575 Base-Backbone interact. energy: 0.594 local terms energy: -88.907865 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -12.964 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -8.610 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -300.091561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.091561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.614722 (E_RNA) where: Base-Base interactions energy: -192.695 where: short stacking energy: -86.447 Base-Backbone interact. energy: -0.169 local terms energy: -108.750448 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -13.176 tors. eta vs tors. theta energy: -13.827 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -405.957136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.957136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.957136 (E_RNA) where: Base-Base interactions energy: -256.588 where: short stacking energy: -130.903 Base-Backbone interact. energy: -0.057 local terms energy: -149.312202 where: bonds (distance) C4'-P energy: -31.125 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -35.970 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: 3 Temperature: 0.950000 Total energy: -352.976947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.976947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.017775 (E_RNA) where: Base-Base interactions energy: -221.928 where: short stacking energy: -103.567 Base-Backbone interact. energy: -0.612 local terms energy: -130.478102 where: bonds (distance) C4'-P energy: -31.756 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -20.207 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -25.920 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -325.774892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.774892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.108300 (E_RNA) where: Base-Base interactions energy: -204.100 where: short stacking energy: -80.811 Base-Backbone interact. energy: 1.158 local terms energy: -127.166104 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -35.849 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -19.501 Dist. restrs. and SS energy: 4.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -398.855072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.855072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.272246 (E_RNA) where: Base-Base interactions energy: -246.291 where: short stacking energy: -105.007 Base-Backbone interact. energy: -0.334 local terms energy: -152.647451 where: bonds (distance) C4'-P energy: -32.720 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -35.352 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -31.637 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -353.528878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.528878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.948475 (E_RNA) where: Base-Base interactions energy: -232.398 where: short stacking energy: -101.820 Base-Backbone interact. energy: -0.327 local terms energy: -121.223643 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -21.711 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: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -333.606105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.606105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.721449 (E_RNA) where: Base-Base interactions energy: -218.976 where: short stacking energy: -97.569 Base-Backbone interact. energy: 0.572 local terms energy: -115.316645 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -26.166 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: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -296.807929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.807929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.630249 (E_RNA) where: Base-Base interactions energy: -177.472 where: short stacking energy: -73.082 Base-Backbone interact. energy: -0.175 local terms energy: -119.983134 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -32.827 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -17.202 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: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -328.598931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.598931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.438777 (E_RNA) where: Base-Base interactions energy: -219.430 where: short stacking energy: -84.594 Base-Backbone interact. energy: -0.571 local terms energy: -109.437385 where: bonds (distance) C4'-P energy: -29.668 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -22.104 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -12.910 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: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -281.377752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.377752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.780695 (E_RNA) where: Base-Base interactions energy: -157.973 where: short stacking energy: -74.452 Base-Backbone interact. energy: -0.254 local terms energy: -123.554168 where: bonds (distance) C4'-P energy: -29.412 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -16.440 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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -297.741627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.741627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.967861 (E_RNA) where: Base-Base interactions energy: -186.935 where: short stacking energy: -77.058 Base-Backbone interact. energy: 4.746 local terms energy: -115.778581 where: bonds (distance) C4'-P energy: -31.424 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -18.635 flat angles P-C4'-P energy: -13.575 tors. eta vs tors. theta energy: -21.919 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -395.381494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.381494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.549388 (E_RNA) where: Base-Base interactions energy: -250.987 where: short stacking energy: -135.203 Base-Backbone interact. energy: -0.886 local terms energy: -143.675988 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -33.521 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -31.007 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -384.147953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.147953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.458817 (E_RNA) where: Base-Base interactions energy: -249.753 where: short stacking energy: -110.643 Base-Backbone interact. energy: -0.424 local terms energy: -134.282750 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -26.158 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: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -434.440842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.440842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.672741 (E_RNA) where: Base-Base interactions energy: -285.416 where: short stacking energy: -129.141 Base-Backbone interact. energy: 1.447 local terms energy: -150.704235 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -37.419 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -288.625599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.625599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.497285 (E_RNA) where: Base-Base interactions energy: -166.188 where: short stacking energy: -59.198 Base-Backbone interact. energy: -0.443 local terms energy: -124.865841 where: bonds (distance) C4'-P energy: -35.969 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -14.899 Dist. restrs. and SS energy: 2.872 (S_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: 4 Temperature: 1.100000 Total energy: -398.742381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.742381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.869252 (E_RNA) where: Base-Base interactions energy: -266.249 where: short stacking energy: -115.637 Base-Backbone interact. energy: -0.421 local terms energy: -132.198946 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -31.074 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: 4 Temperature: 1.150000 Total energy: -352.145021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.145021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.189991 (E_RNA) where: Base-Base interactions energy: -232.607 where: short stacking energy: -107.570 Base-Backbone interact. energy: -0.025 local terms energy: -119.558434 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -19.120 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -31.186 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: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -342.183222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.183222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.319247 (E_RNA) where: Base-Base interactions energy: -208.846 where: short stacking energy: -92.601 Base-Backbone interact. energy: -1.217 local terms energy: -132.256347 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -34.221 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -22.067 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -285.078996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.078996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.291891 (E_RNA) where: Base-Base interactions energy: -169.891 where: short stacking energy: -90.394 Base-Backbone interact. energy: -0.875 local terms energy: -116.525289 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -34.433 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -9.538 tors. eta vs tors. theta energy: -18.819 Dist. restrs. and SS energy: 2.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -318.213820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.213820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.875813 (E_RNA) where: Base-Base interactions energy: -208.182 where: short stacking energy: -89.954 Base-Backbone interact. energy: 0.929 local terms energy: -111.623385 where: bonds (distance) C4'-P energy: -12.885 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -25.725 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: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -281.624933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.624933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.798511 (E_RNA) where: Base-Base interactions energy: -167.287 where: short stacking energy: -75.934 Base-Backbone interact. energy: 1.886 local terms energy: -116.397335 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -22.841 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -13.486 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -410.170308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.170308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.328592 (E_RNA) where: Base-Base interactions energy: -260.477 where: short stacking energy: -118.367 Base-Backbone interact. energy: -0.589 local terms energy: -149.262667 where: bonds (distance) C4'-P energy: -31.311 bonds (distance) P-C4' energy: -33.446 flat angles C4'-P-C4' energy: -36.676 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -30.405 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: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -469.905818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.905818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.078554 (E_RNA) where: Base-Base interactions energy: -311.351 where: short stacking energy: -137.489 Base-Backbone interact. energy: 0.676 local terms energy: -159.403994 where: bonds (distance) C4'-P energy: -31.530 bonds (distance) P-C4' energy: -34.021 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -40.621 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: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -372.825034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.825034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.299174 (E_RNA) where: Base-Base interactions energy: -233.790 where: short stacking energy: -94.498 Base-Backbone interact. energy: -0.823 local terms energy: -138.685637 where: bonds (distance) C4'-P energy: -33.278 bonds (distance) P-C4' energy: -33.727 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -21.353 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: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -389.827243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.827243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.218386 (E_RNA) where: Base-Base interactions energy: -259.522 where: short stacking energy: -122.654 Base-Backbone interact. energy: 0.263 local terms energy: -130.959209 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -22.516 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -283.131783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.131783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.957290 (E_RNA) where: Base-Base interactions energy: -176.011 where: short stacking energy: -70.529 Base-Backbone interact. energy: 0.280 local terms energy: -112.226277 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -10.074 Dist. restrs. and SS energy: 4.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -367.384992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.384992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.405998 (E_RNA) where: Base-Base interactions energy: -234.314 where: short stacking energy: -99.551 Base-Backbone interact. energy: 0.803 local terms energy: -133.895240 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -33.658 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: 9 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -349.792780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.792780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.561930 (E_RNA) where: Base-Base interactions energy: -237.596 where: short stacking energy: -102.548 Base-Backbone interact. energy: 1.038 local terms energy: -114.003872 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -26.196 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -311.426830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.426830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.605865 (E_RNA) where: Base-Base interactions energy: -201.104 where: short stacking energy: -88.379 Base-Backbone interact. energy: -0.942 local terms energy: -109.559638 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -19.819 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -267.534522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.534522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.019029 (E_RNA) where: Base-Base interactions energy: -167.208 where: short stacking energy: -81.888 Base-Backbone interact. energy: 1.556 local terms energy: -105.366718 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -22.863 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -15.580 Dist. restrs. and SS energy: 3.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -297.246311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.246311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.552734 (E_RNA) where: Base-Base interactions energy: -182.855 where: short stacking energy: -75.029 Base-Backbone interact. energy: -1.782 local terms energy: -112.914903 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -21.614 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -14.864 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -473.089393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.089393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.176191 (E_RNA) where: Base-Base interactions energy: -316.603 where: short stacking energy: -148.983 Base-Backbone interact. energy: -0.172 local terms energy: -156.401887 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -35.007 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -40.445 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -413.804021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.804021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.804021 (E_RNA) where: Base-Base interactions energy: -271.073 where: short stacking energy: -114.811 Base-Backbone interact. energy: -0.620 local terms energy: -142.110491 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -28.923 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: 6 Temperature: 1.000000 Total energy: -401.341028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.341028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.456144 (E_RNA) where: Base-Base interactions energy: -264.156 where: short stacking energy: -125.920 Base-Backbone interact. energy: -2.677 local terms energy: -134.622541 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -30.082 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: 6 Temperature: 1.050000 Total energy: -419.562781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.562781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.241520 (E_RNA) where: Base-Base interactions energy: -277.913 where: short stacking energy: -138.826 Base-Backbone interact. energy: -0.172 local terms energy: -142.156228 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -35.617 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -33.240 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: 5, replica: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -399.235512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.235512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.373226 (E_RNA) where: Base-Base interactions energy: -268.348 where: short stacking energy: -119.832 Base-Backbone interact. energy: 2.130 local terms energy: -133.155584 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -30.100 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -302.754780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.754780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.826132 (E_RNA) where: Base-Base interactions energy: -192.342 where: short stacking energy: -78.693 Base-Backbone interact. energy: 0.330 local terms energy: -115.813787 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -14.951 Dist. restrs. and SS energy: 5.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -320.766630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.766630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.915887 (E_RNA) where: Base-Base interactions energy: -204.083 where: short stacking energy: -85.155 Base-Backbone interact. energy: -0.686 local terms energy: -116.146904 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -17.091 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: 6 Temperature: 1.250000 Total energy: -343.636420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.636420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.808935 (E_RNA) where: Base-Base interactions energy: -228.173 where: short stacking energy: -102.411 Base-Backbone interact. energy: -0.499 local terms energy: -115.136529 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -35.083 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -8.028 tors. eta vs tors. theta energy: -21.518 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -320.918891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.918891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.273194 (E_RNA) where: Base-Base interactions energy: -211.147 where: short stacking energy: -91.896 Base-Backbone interact. energy: -0.707 local terms energy: -109.419835 where: bonds (distance) C4'-P energy: -10.038 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -24.385 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -26.546 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -309.544891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.544891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.859123 (E_RNA) where: Base-Base interactions energy: -192.635 where: short stacking energy: -94.869 Base-Backbone interact. energy: -0.286 local terms energy: -116.938656 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -7.434 tors. eta vs tors. theta energy: -26.751 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -461.088151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.088151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.469912 (E_RNA) where: Base-Base interactions energy: -293.434 where: short stacking energy: -141.367 Base-Backbone interact. energy: -0.291 local terms energy: -167.745148 where: bonds (distance) C4'-P energy: -32.199 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -36.086 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -46.538 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -406.094691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.094691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.196594 (E_RNA) where: Base-Base interactions energy: -257.971 where: short stacking energy: -129.043 Base-Backbone interact. energy: 0.084 local terms energy: -148.309108 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -28.502 tors. eta vs tors. theta energy: -36.624 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: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -414.471826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.471826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.710148 (E_RNA) where: Base-Base interactions energy: -274.316 where: short stacking energy: -131.958 Base-Backbone interact. energy: -0.153 local terms energy: -140.241200 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -34.029 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -411.309445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.309445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.854047 (E_RNA) where: Base-Base interactions energy: -274.402 where: short stacking energy: -119.194 Base-Backbone interact. energy: -0.233 local terms energy: -137.219749 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -29.683 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -368.816099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.816099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.975182 (E_RNA) where: Base-Base interactions energy: -243.442 where: short stacking energy: -112.903 Base-Backbone interact. energy: -0.259 local terms energy: -125.274707 where: bonds (distance) C4'-P energy: -16.449 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -29.567 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -344.041731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.041731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.338074 (E_RNA) where: Base-Base interactions energy: -213.069 where: short stacking energy: -100.957 Base-Backbone interact. energy: -0.208 local terms energy: -131.061454 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -26.493 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: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -313.363612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.363612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.796186 (E_RNA) where: Base-Base interactions energy: -201.499 where: short stacking energy: -79.352 Base-Backbone interact. energy: -0.784 local terms energy: -114.513613 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -11.718 tors. eta vs tors. theta energy: -25.778 Dist. restrs. and SS energy: 3.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -354.938097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.938097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.060492 (E_RNA) where: Base-Base interactions energy: -220.246 where: short stacking energy: -106.802 Base-Backbone interact. energy: -0.071 local terms energy: -134.743158 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -29.109 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: 7 Temperature: 1.300000 Total energy: -331.699301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.699301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.325014 (E_RNA) where: Base-Base interactions energy: -215.246 where: short stacking energy: -98.317 Base-Backbone interact. energy: 0.189 local terms energy: -117.268246 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -23.878 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: 7 Temperature: 1.350000 Total energy: -296.949316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.949316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.225005 (E_RNA) where: Base-Base interactions energy: -186.365 where: short stacking energy: -82.962 Base-Backbone interact. energy: -0.501 local terms energy: -110.358505 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -24.500 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -456.795175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.795175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.910123 (E_RNA) where: Base-Base interactions energy: -287.520 where: short stacking energy: -139.836 Base-Backbone interact. energy: -0.216 local terms energy: -169.173778 where: bonds (distance) C4'-P energy: -36.013 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -37.166 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -42.968 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -407.386045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.386045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.386045 (E_RNA) where: Base-Base interactions energy: -270.091 where: short stacking energy: -122.995 Base-Backbone interact. energy: -0.943 local terms energy: -136.352408 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -32.465 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: 8 Temperature: 1.000000 Total energy: -425.958479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.958479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.431181 (E_RNA) where: Base-Base interactions energy: -289.040 where: short stacking energy: -126.513 Base-Backbone interact. energy: -0.240 local terms energy: -137.151420 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -27.989 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: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -383.936393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.936393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.160713 (E_RNA) where: Base-Base interactions energy: -238.380 where: short stacking energy: -117.148 Base-Backbone interact. energy: -0.545 local terms energy: -145.235856 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -32.063 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: 6 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -387.865446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.865446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.278181 (E_RNA) where: Base-Base interactions energy: -261.084 where: short stacking energy: -110.931 Base-Backbone interact. energy: -0.479 local terms energy: -126.714711 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -27.620 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -366.833828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.833828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.079934 (E_RNA) where: Base-Base interactions energy: -230.757 where: short stacking energy: -116.340 Base-Backbone interact. energy: -1.400 local terms energy: -134.922828 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -28.904 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: 7 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -347.461853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.461853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.525873 (E_RNA) where: Base-Base interactions energy: -225.137 where: short stacking energy: -92.903 Base-Backbone interact. energy: -1.273 local terms energy: -121.115531 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -22.674 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -304.778791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.778791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.423456 (E_RNA) where: Base-Base interactions energy: -193.516 where: short stacking energy: -88.878 Base-Backbone interact. energy: -0.679 local terms energy: -111.229322 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -21.829 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -337.341566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.341566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.367241 (E_RNA) where: Base-Base interactions energy: -228.631 where: short stacking energy: -90.128 Base-Backbone interact. energy: -0.325 local terms energy: -108.411037 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -17.901 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: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -295.891708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.891708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.941198 (E_RNA) where: Base-Base interactions energy: -190.252 where: short stacking energy: -85.089 Base-Backbone interact. energy: -0.338 local terms energy: -105.350580 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -22.163 flat angles P-C4'-P energy: -9.291 tors. eta vs tors. theta energy: -17.947 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: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -453.348744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.348744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.855152 (E_RNA) where: Base-Base interactions energy: -306.852 where: short stacking energy: -128.166 Base-Backbone interact. energy: -0.402 local terms energy: -146.601009 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -32.509 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -40.073 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: 2, replica: 4 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -426.497049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.497049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.910440 (E_RNA) where: Base-Base interactions energy: -280.319 where: short stacking energy: -131.009 Base-Backbone interact. energy: -0.964 local terms energy: -145.626976 where: bonds (distance) C4'-P energy: -30.067 bonds (distance) P-C4' energy: -34.216 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -28.080 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -394.416791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.416791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.570009 (E_RNA) where: Base-Base interactions energy: -255.163 where: short stacking energy: -120.938 Base-Backbone interact. energy: -0.278 local terms energy: -139.129330 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -33.110 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -10.680 tors. eta vs tors. theta energy: -34.786 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -406.809484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.809484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.869462 (E_RNA) where: Base-Base interactions energy: -269.451 where: short stacking energy: -112.816 Base-Backbone interact. energy: -1.241 local terms energy: -136.177787 where: bonds (distance) C4'-P energy: -29.595 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -27.914 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -390.407791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.407791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.095952 (E_RNA) where: Base-Base interactions energy: -251.832 where: short stacking energy: -117.127 Base-Backbone interact. energy: -0.424 local terms energy: -138.839802 where: bonds (distance) C4'-P energy: -32.174 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -35.759 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -359.760728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.760728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.892890 (E_RNA) where: Base-Base interactions energy: -217.019 where: short stacking energy: -114.427 Base-Backbone interact. energy: 0.661 local terms energy: -143.535458 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -32.322 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: 7 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -382.451003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.451003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.126310 (E_RNA) where: Base-Base interactions energy: -251.578 where: short stacking energy: -114.600 Base-Backbone interact. energy: -1.028 local terms energy: -130.520300 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -32.659 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -323.815566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.815566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.815594 (E_RNA) where: Base-Base interactions energy: -208.113 where: short stacking energy: -97.228 Base-Backbone interact. energy: -0.532 local terms energy: -115.170044 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -22.571 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: 9 Temperature: 1.300000 Total energy: -330.176594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.176594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.427299 (E_RNA) where: Base-Base interactions energy: -211.321 where: short stacking energy: -83.681 Base-Backbone interact. energy: -0.762 local terms energy: -123.344270 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -22.781 Dist. restrs. and SS energy: 5.251 (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: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -296.290271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.290271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.473970 (E_RNA) where: Base-Base interactions energy: -189.320 where: short stacking energy: -93.174 Base-Backbone interact. energy: 0.780 local terms energy: -107.933894 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -18.465 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -24.948 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -477.063909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.063909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.102501 (E_RNA) where: Base-Base interactions energy: -319.869 where: short stacking energy: -147.918 Base-Backbone interact. energy: 0.655 local terms energy: -157.889176 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -33.968 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -39.156 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -433.325901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.325901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.460569 (E_RNA) where: Base-Base interactions energy: -284.559 where: short stacking energy: -128.635 Base-Backbone interact. energy: -0.450 local terms energy: -148.450974 where: bonds (distance) C4'-P energy: -32.846 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -32.370 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -417.388597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.388597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.665975 (E_RNA) where: Base-Base interactions energy: -270.290 where: short stacking energy: -116.872 Base-Backbone interact. energy: -0.335 local terms energy: -147.040971 where: bonds (distance) C4'-P energy: -32.789 bonds (distance) P-C4' energy: -33.576 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -31.105 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -372.834893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.834893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.071615 (E_RNA) where: Base-Base interactions energy: -229.469 where: short stacking energy: -108.971 Base-Backbone interact. energy: -0.165 local terms energy: -143.438146 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -34.778 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -32.087 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -369.935522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.935522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.295598 (E_RNA) where: Base-Base interactions energy: -246.070 where: short stacking energy: -101.995 Base-Backbone interact. energy: -0.856 local terms energy: -123.369123 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -27.606 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -356.410503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.410503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.073614 (E_RNA) where: Base-Base interactions energy: -222.344 where: short stacking energy: -101.366 Base-Backbone interact. energy: -1.319 local terms energy: -133.410579 where: bonds (distance) C4'-P energy: -30.663 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -22.810 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -380.578826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.578826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.738270 (E_RNA) where: Base-Base interactions energy: -249.737 where: short stacking energy: -107.797 Base-Backbone interact. energy: -0.004 local terms energy: -130.996983 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -30.669 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -34.892 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: 9 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -308.233691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.233691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.401695 (E_RNA) where: Base-Base interactions energy: -195.549 where: short stacking energy: -89.230 Base-Backbone interact. energy: -0.782 local terms energy: -112.070918 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -23.048 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -15.860 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -299.254378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.254378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.922257 (E_RNA) where: Base-Base interactions energy: -183.855 where: short stacking energy: -92.634 Base-Backbone interact. energy: 5.407 local terms energy: -121.474396 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -21.817 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -306.148662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.148662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.329677 (E_RNA) where: Base-Base interactions energy: -203.361 where: short stacking energy: -77.184 Base-Backbone interact. energy: 1.973 local terms energy: -104.941578 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -11.193 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: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -477.429848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.429848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.887331 (E_RNA) where: Base-Base interactions energy: -324.442 where: short stacking energy: -146.269 Base-Backbone interact. energy: -0.351 local terms energy: -153.093706 where: bonds (distance) C4'-P energy: -30.580 bonds (distance) P-C4' energy: -31.547 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -38.838 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -433.010716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.010716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.037205 (E_RNA) where: Base-Base interactions energy: -291.047 where: short stacking energy: -122.289 Base-Backbone interact. energy: -0.318 local terms energy: -141.672200 where: bonds (distance) C4'-P energy: -29.395 bonds (distance) P-C4' energy: -31.711 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -30.369 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: 4 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -426.493362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.493362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.718807 (E_RNA) where: Base-Base interactions energy: -286.604 where: short stacking energy: -130.404 Base-Backbone interact. energy: -0.066 local terms energy: -140.048077 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -30.191 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -417.398008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.398008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.722987 (E_RNA) where: Base-Base interactions energy: -270.452 where: short stacking energy: -127.051 Base-Backbone interact. energy: -0.227 local terms energy: -147.043616 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -38.001 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -370.308446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.308446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.324409 (E_RNA) where: Base-Base interactions energy: -235.548 where: short stacking energy: -105.673 Base-Backbone interact. energy: -0.033 local terms energy: -134.743319 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -34.086 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: 1 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -379.343434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.343434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.930518 (E_RNA) where: Base-Base interactions energy: -236.018 where: short stacking energy: -113.175 Base-Backbone interact. energy: 1.632 local terms energy: -145.545132 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -34.925 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: 7, replica: 7 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -385.541901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.541901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.917152 (E_RNA) where: Base-Base interactions energy: -251.656 where: short stacking energy: -110.649 Base-Backbone interact. energy: -0.535 local terms energy: -133.725624 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -31.719 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -318.987245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.987245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.926244 (E_RNA) where: Base-Base interactions energy: -220.076 where: short stacking energy: -92.410 Base-Backbone interact. energy: -0.255 local terms energy: -99.594669 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -19.134 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -14.239 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -303.709691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.709691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.801088 (E_RNA) where: Base-Base interactions energy: -192.677 where: short stacking energy: -88.680 Base-Backbone interact. energy: -0.351 local terms energy: -110.772894 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -16.581 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: 2 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -315.472507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.472507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.042328 (E_RNA) where: Base-Base interactions energy: -206.147 where: short stacking energy: -103.593 Base-Backbone interact. energy: 3.245 local terms energy: -113.140847 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -18.162 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -25.150 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -489.773370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.773370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.173396 (E_RNA) where: Base-Base interactions energy: -326.577 where: short stacking energy: -144.603 Base-Backbone interact. energy: -1.234 local terms energy: -162.362647 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -45.417 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -423.806001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.806001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.017316 (E_RNA) where: Base-Base interactions energy: -292.288 where: short stacking energy: -129.887 Base-Backbone interact. energy: -0.260 local terms energy: -131.469395 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -33.648 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -444.989682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.989682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.354716 (E_RNA) where: Base-Base interactions energy: -298.068 where: short stacking energy: -134.884 Base-Backbone interact. energy: 0.310 local terms energy: -147.597206 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -39.285 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: 12 Temperature: 1.050000 Total energy: -417.354968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.354968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.502830 (E_RNA) where: Base-Base interactions energy: -270.884 where: short stacking energy: -125.706 Base-Backbone interact. energy: -0.139 local terms energy: -146.480153 where: bonds (distance) C4'-P energy: -30.264 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -39.834 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: 3 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -362.553653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.553653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.809888 (E_RNA) where: Base-Base interactions energy: -233.809 where: short stacking energy: -111.483 Base-Backbone interact. energy: 0.251 local terms energy: -129.251680 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -24.880 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -389.615530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.615530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.836067 (E_RNA) where: Base-Base interactions energy: -252.795 where: short stacking energy: -118.218 Base-Backbone interact. energy: -1.053 local terms energy: -135.988101 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -36.048 flat angles P-C4'-P energy: -10.752 tors. eta vs tors. theta energy: -35.204 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -418.888246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.888246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.241806 (E_RNA) where: Base-Base interactions energy: -275.003 where: short stacking energy: -113.368 Base-Backbone interact. energy: -0.258 local terms energy: -143.980452 where: bonds (distance) C4'-P energy: -31.467 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -33.989 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -311.159770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.159770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.432424 (E_RNA) where: Base-Base interactions energy: -205.012 where: short stacking energy: -92.925 Base-Backbone interact. energy: -0.424 local terms energy: -105.996151 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -22.108 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -21.660 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: 9, replica: 2 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -349.987415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.987415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.933256 (E_RNA) where: Base-Base interactions energy: -225.394 where: short stacking energy: -94.398 Base-Backbone interact. energy: 0.808 local terms energy: -126.347998 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -33.137 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -6.204 tors. eta vs tors. theta energy: -27.104 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -298.537189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.537189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.103971 (E_RNA) where: Base-Base interactions energy: -206.917 where: short stacking energy: -100.875 Base-Backbone interact. energy: -1.335 local terms energy: -90.851192 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -21.931 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -14.236 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -489.597488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.597488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.129552 (E_RNA) where: Base-Base interactions energy: -326.831 where: short stacking energy: -161.400 Base-Backbone interact. energy: -0.962 local terms energy: -162.336571 where: bonds (distance) C4'-P energy: -31.910 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -48.060 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -438.922887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.922887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.082844 (E_RNA) where: Base-Base interactions energy: -286.494 where: short stacking energy: -127.378 Base-Backbone interact. energy: -0.192 local terms energy: -152.397182 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -33.772 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -36.596 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: 3, replica: 10 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -445.145727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.145727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.665766 (E_RNA) where: Base-Base interactions energy: -290.491 where: short stacking energy: -124.191 Base-Backbone interact. energy: -1.363 local terms energy: -153.812134 where: bonds (distance) C4'-P energy: -32.971 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -34.357 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: 4, replica: 3 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -422.198996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.198996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.684135 (E_RNA) where: Base-Base interactions energy: -291.914 where: short stacking energy: -124.839 Base-Backbone interact. energy: -0.676 local terms energy: -130.094727 where: bonds (distance) C4'-P energy: -29.068 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -12.825 tors. eta vs tors. theta energy: -36.314 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: 5, replica: 4 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -381.380907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.380907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.550890 (E_RNA) where: Base-Base interactions energy: -252.951 where: short stacking energy: -113.362 Base-Backbone interact. energy: -0.482 local terms energy: -128.117823 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -29.182 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -405.065791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.065791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.415193 (E_RNA) where: Base-Base interactions energy: -276.436 where: short stacking energy: -113.261 Base-Backbone interact. energy: 2.716 local terms energy: -131.695334 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -30.721 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -31.368 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -388.210482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.210482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.588347 (E_RNA) where: Base-Base interactions energy: -258.918 where: short stacking energy: -116.713 Base-Backbone interact. energy: -0.295 local terms energy: -129.375212 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -17.754 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -36.563 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -333.977593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.977593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.119781 (E_RNA) where: Base-Base interactions energy: -222.675 where: short stacking energy: -96.312 Base-Backbone interact. energy: -0.680 local terms energy: -110.765720 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -18.907 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: 9, replica: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -306.674418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.674418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.797808 (E_RNA) where: Base-Base interactions energy: -207.220 where: short stacking energy: -101.820 Base-Backbone interact. energy: -1.595 local terms energy: -97.982819 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -7.636 tors. eta vs tors. theta energy: -17.882 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: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -327.450415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.450415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.675288 (E_RNA) where: Base-Base interactions energy: -210.247 where: short stacking energy: -92.016 Base-Backbone interact. energy: 2.416 local terms energy: -119.843788 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -21.574 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -477.867874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.867874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.033204 (E_RNA) where: Base-Base interactions energy: -316.201 where: short stacking energy: -147.762 Base-Backbone interact. energy: -1.077 local terms energy: -160.755621 where: bonds (distance) C4'-P energy: -30.048 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -35.432 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -45.254 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: 14 Temperature: 0.950000 Total energy: -424.467182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.467182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.016823 (E_RNA) where: Base-Base interactions energy: -284.297 where: short stacking energy: -123.685 Base-Backbone interact. energy: -0.984 local terms energy: -139.735660 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -31.161 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: 3, replica: 10 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -446.298894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.298894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.675831 (E_RNA) where: Base-Base interactions energy: -294.555 where: short stacking energy: -142.226 Base-Backbone interact. energy: -0.147 local terms energy: -151.973914 where: bonds (distance) C4'-P energy: -33.219 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -38.015 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -40.078 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: 3 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -428.775786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.775786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.093062 (E_RNA) where: Base-Base interactions energy: -280.371 where: short stacking energy: -116.193 Base-Backbone interact. energy: -0.497 local terms energy: -148.224681 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -36.244 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: 1 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -394.954455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.954455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.086500 (E_RNA) where: Base-Base interactions energy: -253.119 where: short stacking energy: -108.353 Base-Backbone interact. energy: 0.693 local terms energy: -142.660237 where: bonds (distance) C4'-P energy: -34.775 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -35.938 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -359.754578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.754578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.809283 (E_RNA) where: Base-Base interactions energy: -230.457 where: short stacking energy: -109.373 Base-Backbone interact. energy: -0.489 local terms energy: -128.863657 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -26.176 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: 14 Temperature: 1.200000 Total energy: -327.914167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.914167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.091101 (E_RNA) where: Base-Base interactions energy: -193.056 where: short stacking energy: -100.066 Base-Backbone interact. energy: -0.090 local terms energy: -134.945675 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -25.836 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -365.513268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.513268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.930274 (E_RNA) where: Base-Base interactions energy: -246.447 where: short stacking energy: -106.923 Base-Backbone interact. energy: 0.529 local terms energy: -120.012583 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -23.985 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: 9, replica: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -312.776156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.776156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.858872 (E_RNA) where: Base-Base interactions energy: -186.354 where: short stacking energy: -89.097 Base-Backbone interact. energy: -0.467 local terms energy: -126.037218 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -18.322 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: 14 Temperature: 1.350000 Total energy: -293.474394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.474394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.029539 (E_RNA) where: Base-Base interactions energy: -175.664 where: short stacking energy: -81.091 Base-Backbone interact. energy: -0.377 local terms energy: -117.988124 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -21.635 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -16.841 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: 5 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -478.258108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.258108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.054021 (E_RNA) where: Base-Base interactions energy: -312.872 where: short stacking energy: -137.938 Base-Backbone interact. energy: 0.181 local terms energy: -166.363380 where: bonds (distance) C4'-P energy: -34.104 bonds (distance) P-C4' energy: -32.408 flat angles C4'-P-C4' energy: -35.812 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -39.921 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -438.188994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.188994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.922575 (E_RNA) where: Base-Base interactions energy: -285.435 where: short stacking energy: -123.304 Base-Backbone interact. energy: -0.177 local terms energy: -153.310427 where: bonds (distance) C4'-P energy: -32.727 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -38.708 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: 3, replica: 6 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -416.479368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.479368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.824371 (E_RNA) where: Base-Base interactions energy: -272.724 where: short stacking energy: -117.102 Base-Backbone interact. energy: -0.025 local terms energy: -144.075544 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -32.836 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -32.951 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: 4, replica: 3 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -436.240670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.240670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.311718 (E_RNA) where: Base-Base interactions energy: -293.911 where: short stacking energy: -118.886 Base-Backbone interact. energy: 0.503 local terms energy: -142.903725 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -32.980 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: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -408.392333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.392333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.503886 (E_RNA) where: Base-Base interactions energy: -268.532 where: short stacking energy: -124.631 Base-Backbone interact. energy: -0.936 local terms energy: -139.035526 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -35.694 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: 15 Temperature: 1.150000 Total energy: -384.649357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.649357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.174258 (E_RNA) where: Base-Base interactions energy: -263.662 where: short stacking energy: -116.022 Base-Backbone interact. energy: 0.361 local terms energy: -121.873079 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -30.128 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -347.256894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.256894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.465214 (E_RNA) where: Base-Base interactions energy: -227.930 where: short stacking energy: -104.872 Base-Backbone interact. energy: 2.124 local terms energy: -121.659280 where: bonds (distance) C4'-P energy: -32.295 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -11.386 tors. eta vs tors. theta energy: -29.308 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -352.989555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.989555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.203278 (E_RNA) where: Base-Base interactions energy: -240.566 where: short stacking energy: -105.582 Base-Backbone interact. energy: 0.685 local terms energy: -113.322415 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -23.760 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -325.075106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.075106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.975289 (E_RNA) where: Base-Base interactions energy: -195.192 where: short stacking energy: -89.210 Base-Backbone interact. energy: -0.269 local terms energy: -130.513831 where: bonds (distance) C4'-P energy: -32.425 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -21.267 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -27.807 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: 9 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -287.770288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.770288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.877145 (E_RNA) where: Base-Base interactions energy: -189.669 where: short stacking energy: -85.169 Base-Backbone interact. energy: -0.769 local terms energy: -97.439798 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -6.533 tors. eta vs tors. theta energy: -13.206 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: 10 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -454.757945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.757945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.413983 (E_RNA) where: Base-Base interactions energy: -316.884 where: short stacking energy: -132.745 Base-Backbone interact. energy: -0.223 local terms energy: -138.307542 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -31.160 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -463.836951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.836951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.552241 (E_RNA) where: Base-Base interactions energy: -307.309 where: short stacking energy: -132.461 Base-Backbone interact. energy: -0.724 local terms energy: -156.519267 where: bonds (distance) C4'-P energy: -34.036 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -39.129 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -448.644681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.644681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.017511 (E_RNA) where: Base-Base interactions energy: -299.164 where: short stacking energy: -136.719 Base-Backbone interact. energy: -1.132 local terms energy: -148.721181 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -39.729 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -412.898596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.898596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.458482 (E_RNA) where: Base-Base interactions energy: -271.994 where: short stacking energy: -115.364 Base-Backbone interact. energy: -0.351 local terms energy: -141.113160 where: bonds (distance) C4'-P energy: -29.279 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -33.294 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -422.539625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.539625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.968581 (E_RNA) where: Base-Base interactions energy: -293.483 where: short stacking energy: -110.503 Base-Backbone interact. energy: 0.073 local terms energy: -129.557616 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -33.393 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: 1 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -378.231743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.231743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.321161 (E_RNA) where: Base-Base interactions energy: -257.749 where: short stacking energy: -103.279 Base-Backbone interact. energy: -0.337 local terms energy: -120.235039 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -26.508 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: 2 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -377.654970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.654970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.570021 (E_RNA) where: Base-Base interactions energy: -242.767 where: short stacking energy: -98.942 Base-Backbone interact. energy: -0.334 local terms energy: -135.468477 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -30.375 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -328.273007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.273007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.072633 (E_RNA) where: Base-Base interactions energy: -200.143 where: short stacking energy: -93.519 Base-Backbone interact. energy: -0.993 local terms energy: -127.936858 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -29.715 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -347.108998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.108998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.248894 (E_RNA) where: Base-Base interactions energy: -218.681 where: short stacking energy: -101.886 Base-Backbone interact. energy: 0.560 local terms energy: -130.127495 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -12.361 tors. eta vs tors. theta energy: -35.603 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -299.178714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.178714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.378058 (E_RNA) where: Base-Base interactions energy: -185.071 where: short stacking energy: -87.739 Base-Backbone interact. energy: -0.178 local terms energy: -114.128582 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -23.807 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: 10 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -459.570581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.570581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.686937 (E_RNA) where: Base-Base interactions energy: -297.232 where: short stacking energy: -141.949 Base-Backbone interact. energy: -0.115 local terms energy: -162.339941 where: bonds (distance) C4'-P energy: -30.995 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -34.536 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -45.914 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -451.456250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.456250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.783547 (E_RNA) where: Base-Base interactions energy: -285.351 where: short stacking energy: -140.377 Base-Backbone interact. energy: -1.161 local terms energy: -165.271427 where: bonds (distance) C4'-P energy: -32.789 bonds (distance) P-C4' energy: -34.425 flat angles C4'-P-C4' energy: -35.983 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -41.695 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -479.054431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.054431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.617798 (E_RNA) where: Base-Base interactions energy: -319.037 where: short stacking energy: -152.883 Base-Backbone interact. energy: -0.109 local terms energy: -160.471649 where: bonds (distance) C4'-P energy: -29.794 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -433.010605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.010605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.195005 (E_RNA) where: Base-Base interactions energy: -286.730 where: short stacking energy: -120.572 Base-Backbone interact. energy: -0.424 local terms energy: -146.040363 where: bonds (distance) C4'-P energy: -30.111 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -35.350 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -35.125 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -379.573141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.573141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.774091 (E_RNA) where: Base-Base interactions energy: -255.161 where: short stacking energy: -108.975 Base-Backbone interact. energy: -0.818 local terms energy: -123.795614 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -27.591 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -403.978873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.978873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.792610 (E_RNA) where: Base-Base interactions energy: -264.104 where: short stacking energy: -116.520 Base-Backbone interact. energy: -0.615 local terms energy: -140.073376 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -34.675 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -372.019725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.019725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.309171 (E_RNA) where: Base-Base interactions energy: -241.219 where: short stacking energy: -107.906 Base-Backbone interact. energy: 0.627 local terms energy: -131.717306 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -27.216 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -327.520050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.520050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.964120 (E_RNA) where: Base-Base interactions energy: -209.412 where: short stacking energy: -92.961 Base-Backbone interact. energy: -1.097 local terms energy: -117.454890 where: bonds (distance) C4'-P energy: -32.079 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -23.174 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -319.646110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.646110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.878698 (E_RNA) where: Base-Base interactions energy: -209.838 where: short stacking energy: -107.762 Base-Backbone interact. energy: 0.823 local terms energy: -110.863557 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -10.834 tors. eta vs tors. theta energy: -22.963 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -291.128266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.128266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.150192 (E_RNA) where: Base-Base interactions energy: -191.329 where: short stacking energy: -82.357 Base-Backbone interact. energy: 0.136 local terms energy: -99.957335 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -16.715 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -11.426 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: 3 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -480.069750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.069750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.344562 (E_RNA) where: Base-Base interactions energy: -324.931 where: short stacking energy: -133.938 Base-Backbone interact. energy: -1.088 local terms energy: -154.325331 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -40.711 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -451.723124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.723124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.088660 (E_RNA) where: Base-Base interactions energy: -299.356 where: short stacking energy: -129.946 Base-Backbone interact. energy: -0.068 local terms energy: -152.664625 where: bonds (distance) C4'-P energy: -31.277 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -38.743 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -446.819392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.819392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.430580 (E_RNA) where: Base-Base interactions energy: -300.439 where: short stacking energy: -134.940 Base-Backbone interact. energy: -1.336 local terms energy: -145.655228 where: bonds (distance) C4'-P energy: -31.663 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -34.837 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -466.151865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.151865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.293341 (E_RNA) where: Base-Base interactions energy: -307.535 where: short stacking energy: -142.682 Base-Backbone interact. energy: -1.003 local terms energy: -157.754979 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -33.686 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -48.634 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -396.451266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.451266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.832551 (E_RNA) where: Base-Base interactions energy: -267.532 where: short stacking energy: -121.880 Base-Backbone interact. energy: -0.208 local terms energy: -129.092980 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -32.358 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: 18 Temperature: 1.150000 Total energy: -360.012063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.012063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.126316 (E_RNA) where: Base-Base interactions energy: -223.811 where: short stacking energy: -99.145 Base-Backbone interact. energy: -0.323 local terms energy: -135.992244 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -29.191 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -384.421819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.421819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.077929 (E_RNA) where: Base-Base interactions energy: -263.056 where: short stacking energy: -121.206 Base-Backbone interact. energy: 1.744 local terms energy: -123.765706 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -22.999 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -36.957 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -330.441154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.441154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.623523 (E_RNA) where: Base-Base interactions energy: -210.152 where: short stacking energy: -99.289 Base-Backbone interact. energy: -1.096 local terms energy: -119.375668 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -24.509 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -24.626 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: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -289.000672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.000672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.207808 (E_RNA) where: Base-Base interactions energy: -168.558 where: short stacking energy: -73.858 Base-Backbone interact. energy: -0.147 local terms energy: -120.502064 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -24.338 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: 18 Temperature: 1.350000 Total energy: -287.124967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.124967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.325705 (E_RNA) where: Base-Base interactions energy: -183.518 where: short stacking energy: -76.880 Base-Backbone interact. energy: -0.468 local terms energy: -103.340036 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -12.393 tors. eta vs tors. theta energy: -16.362 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -467.215441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.215441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.290276 (E_RNA) where: Base-Base interactions energy: -317.028 where: short stacking energy: -130.198 Base-Backbone interact. energy: 0.654 local terms energy: -150.916081 where: bonds (distance) C4'-P energy: -32.003 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -35.775 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -442.314885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.314885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.480899 (E_RNA) where: Base-Base interactions energy: -294.261 where: short stacking energy: -136.395 Base-Backbone interact. energy: -0.359 local terms energy: -147.860155 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -39.734 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: 10 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -451.813671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.813671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.908615 (E_RNA) where: Base-Base interactions energy: -314.319 where: short stacking energy: -137.044 Base-Backbone interact. energy: 1.995 local terms energy: -139.584231 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -32.842 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -10.991 tors. eta vs tors. theta energy: -38.558 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -448.470985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.470985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.392017 (E_RNA) where: Base-Base interactions energy: -298.563 where: short stacking energy: -134.614 Base-Backbone interact. energy: 0.014 local terms energy: -150.842974 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -29.380 tors. eta vs tors. theta energy: -36.320 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: 5, replica: 1 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -415.447621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.447621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.679904 (E_RNA) where: Base-Base interactions energy: -271.881 where: short stacking energy: -119.251 Base-Backbone interact. energy: -0.346 local terms energy: -144.453653 where: bonds (distance) C4'-P energy: -29.160 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -35.270 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -34.570 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -365.696378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.696378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.146312 (E_RNA) where: Base-Base interactions energy: -237.124 where: short stacking energy: -103.534 Base-Backbone interact. energy: -1.285 local terms energy: -127.736827 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -25.529 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -382.789400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.789400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.276796 (E_RNA) where: Base-Base interactions energy: -248.113 where: short stacking energy: -112.020 Base-Backbone interact. energy: -1.158 local terms energy: -134.006031 where: bonds (distance) C4'-P energy: -31.865 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -32.641 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -315.170684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.170684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.231430 (E_RNA) where: Base-Base interactions energy: -201.334 where: short stacking energy: -91.553 Base-Backbone interact. energy: -0.230 local terms energy: -113.668088 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -19.509 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: 9 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -324.242304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.242304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.365438 (E_RNA) where: Base-Base interactions energy: -200.569 where: short stacking energy: -85.174 Base-Backbone interact. energy: 0.294 local terms energy: -124.090534 where: bonds (distance) C4'-P energy: -20.921 bonds (distance) P-C4' energy: -32.452 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -25.239 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: 7 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -304.316773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.316773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.642647 (E_RNA) where: Base-Base interactions energy: -190.872 where: short stacking energy: -84.387 Base-Backbone interact. energy: -0.497 local terms energy: -113.272976 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -23.947 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -22.777 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -490.056389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.056389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.391830 (E_RNA) where: Base-Base interactions energy: -336.773 where: short stacking energy: -144.082 Base-Backbone interact. energy: -0.161 local terms energy: -153.457757 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -32.363 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -39.223 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -469.017267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.017267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.837278 (E_RNA) where: Base-Base interactions energy: -311.055 where: short stacking energy: -149.492 Base-Backbone interact. energy: -0.130 local terms energy: -158.652351 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -31.318 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -42.653 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -452.957570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.957570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.012295 (E_RNA) where: Base-Base interactions energy: -296.419 where: short stacking energy: -127.777 Base-Backbone interact. energy: -0.377 local terms energy: -156.215947 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -44.583 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: 4, replica: 5 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -453.233641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.233641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.455999 (E_RNA) where: Base-Base interactions energy: -305.192 where: short stacking energy: -130.520 Base-Backbone interact. energy: -0.824 local terms energy: -147.440308 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -36.918 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: 1 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -413.402217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.402217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.110177 (E_RNA) where: Base-Base interactions energy: -279.860 where: short stacking energy: -131.499 Base-Backbone interact. energy: -0.177 local terms energy: -134.072897 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -33.919 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -388.220235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.220235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.496667 (E_RNA) where: Base-Base interactions energy: -252.705 where: short stacking energy: -103.848 Base-Backbone interact. energy: -0.400 local terms energy: -135.392088 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -32.544 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: 7, replica: 6 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -349.931731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.931731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.414889 (E_RNA) where: Base-Base interactions energy: -226.451 where: short stacking energy: -105.486 Base-Backbone interact. energy: -0.191 local terms energy: -123.773276 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -25.720 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -331.473191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.473191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.594992 (E_RNA) where: Base-Base interactions energy: -229.246 where: short stacking energy: -96.006 Base-Backbone interact. energy: -0.303 local terms energy: -102.045479 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: -16.174 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: 20 Temperature: 1.300000 Total energy: -331.773133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.773133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.779694 (E_RNA) where: Base-Base interactions energy: -212.113 where: short stacking energy: -92.402 Base-Backbone interact. energy: -0.971 local terms energy: -118.695798 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -26.872 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: 10, replica: 7 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -310.625573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.625573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.089483 (E_RNA) where: Base-Base interactions energy: -202.395 where: short stacking energy: -90.346 Base-Backbone interact. energy: 2.215 local terms energy: -110.910056 where: bonds (distance) C4'-P energy: -14.301 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -21.043 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -488.733325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.733325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.034324 (E_RNA) where: Base-Base interactions energy: -331.041 where: short stacking energy: -141.079 Base-Backbone interact. energy: -1.143 local terms energy: -156.850664 where: bonds (distance) C4'-P energy: -31.637 bonds (distance) P-C4' energy: -31.827 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -41.207 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -464.200176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.200176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.904623 (E_RNA) where: Base-Base interactions energy: -302.602 where: short stacking energy: -133.440 Base-Backbone interact. energy: -0.789 local terms energy: -161.513308 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -35.750 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -46.558 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -458.137284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.137284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.033376 (E_RNA) where: Base-Base interactions energy: -320.313 where: short stacking energy: -143.198 Base-Backbone interact. energy: -1.153 local terms energy: -137.568010 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -32.752 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -443.980350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.980350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.387386 (E_RNA) where: Base-Base interactions energy: -304.326 where: short stacking energy: -138.574 Base-Backbone interact. energy: -0.051 local terms energy: -140.010538 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -32.992 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -41.752 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -406.466786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.466786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.719019 (E_RNA) where: Base-Base interactions energy: -264.660 where: short stacking energy: -120.597 Base-Backbone interact. energy: -0.025 local terms energy: -142.033298 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -38.752 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -392.658727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.658727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.139675 (E_RNA) where: Base-Base interactions energy: -253.985 where: short stacking energy: -114.427 Base-Backbone interact. energy: -0.080 local terms energy: -139.074555 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -31.589 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -35.456 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -340.983575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.983575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.014322 (E_RNA) where: Base-Base interactions energy: -222.026 where: short stacking energy: -93.195 Base-Backbone interact. energy: -0.173 local terms energy: -118.814793 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -19.036 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: 8 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -333.209571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.209571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.499183 (E_RNA) where: Base-Base interactions energy: -204.189 where: short stacking energy: -100.624 Base-Backbone interact. energy: -0.626 local terms energy: -128.684195 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -35.695 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -24.855 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: 9, replica: 9 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -324.608910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.608910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.632792 (E_RNA) where: Base-Base interactions energy: -204.372 where: short stacking energy: -94.212 Base-Backbone interact. energy: -0.185 local terms energy: -120.075971 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -33.019 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: -18.986 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: 10, replica: 7 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -280.408384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.408384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.452016 (E_RNA) where: Base-Base interactions energy: -189.794 where: short stacking energy: -80.450 Base-Backbone interact. energy: -0.165 local terms energy: -90.492692 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -16.618 flat angles P-C4'-P energy: -10.044 tors. eta vs tors. theta energy: -12.855 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: 3 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -466.046695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.046695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.248115 (E_RNA) where: Base-Base interactions energy: -314.059 where: short stacking energy: -132.152 Base-Backbone interact. energy: -1.009 local terms energy: -151.179802 where: bonds (distance) C4'-P energy: -33.223 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -37.302 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -473.939390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.939390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.956915 (E_RNA) where: Base-Base interactions energy: -309.045 where: short stacking energy: -130.698 Base-Backbone interact. energy: 0.153 local terms energy: -166.065598 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -49.044 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -460.930531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.930531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.826977 (E_RNA) where: Base-Base interactions energy: -313.976 where: short stacking energy: -136.135 Base-Backbone interact. energy: -0.119 local terms energy: -147.731583 where: bonds (distance) C4'-P energy: -31.200 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -40.623 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -449.849754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.849754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.040828 (E_RNA) where: Base-Base interactions energy: -299.457 where: short stacking energy: -129.612 Base-Backbone interact. energy: -0.461 local terms energy: -150.123202 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -32.861 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -39.776 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: 5, replica: 1 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -422.450807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.450807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.495696 (E_RNA) where: Base-Base interactions energy: -278.892 where: short stacking energy: -121.227 Base-Backbone interact. energy: 0.173 local terms energy: -143.776938 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -34.601 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: 2 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -355.318539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.318539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.553711 (E_RNA) where: Base-Base interactions energy: -228.385 where: short stacking energy: -100.678 Base-Backbone interact. energy: 1.426 local terms energy: -128.594747 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -28.148 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: 22 Temperature: 1.200000 Total energy: -346.296656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.296656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.367847 (E_RNA) where: Base-Base interactions energy: -219.939 where: short stacking energy: -100.636 Base-Backbone interact. energy: -0.144 local terms energy: -126.285303 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -23.878 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -318.652371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.652371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.456273 (E_RNA) where: Base-Base interactions energy: -211.298 where: short stacking energy: -91.533 Base-Backbone interact. energy: 0.061 local terms energy: -108.219539 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -22.780 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -22.329 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -327.941917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.941917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.099432 (E_RNA) where: Base-Base interactions energy: -211.971 where: short stacking energy: -88.554 Base-Backbone interact. energy: -0.552 local terms energy: -115.577095 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -20.960 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -16.741 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: 9 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -313.701332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.701332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.717312 (E_RNA) where: Base-Base interactions energy: -191.341 where: short stacking energy: -85.556 Base-Backbone interact. energy: -0.136 local terms energy: -122.240297 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -18.220 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -473.040671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.040671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.085459 (E_RNA) where: Base-Base interactions energy: -313.783 where: short stacking energy: -143.649 Base-Backbone interact. energy: -0.827 local terms energy: -158.475551 where: bonds (distance) C4'-P energy: -34.863 bonds (distance) P-C4' energy: -32.974 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -37.558 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -482.533881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.533881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.003222 (E_RNA) where: Base-Base interactions energy: -315.118 where: short stacking energy: -142.411 Base-Backbone interact. energy: -0.153 local terms energy: -167.732015 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -35.829 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -42.020 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -451.808347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.808347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.579209 (E_RNA) where: Base-Base interactions energy: -293.632 where: short stacking energy: -128.178 Base-Backbone interact. energy: -0.625 local terms energy: -158.322568 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -33.439 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -45.266 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -447.408527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.408527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.884582 (E_RNA) where: Base-Base interactions energy: -298.309 where: short stacking energy: -139.583 Base-Backbone interact. energy: -0.700 local terms energy: -148.875717 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -41.554 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: 5, replica: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -427.184215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.184215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.238247 (E_RNA) where: Base-Base interactions energy: -278.972 where: short stacking energy: -119.224 Base-Backbone interact. energy: -0.618 local terms energy: -147.647822 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -42.364 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: 6 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -373.851424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.851424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.236981 (E_RNA) where: Base-Base interactions energy: -240.331 where: short stacking energy: -107.152 Base-Backbone interact. energy: -0.284 local terms energy: -133.621712 where: bonds (distance) C4'-P energy: -34.292 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -23.742 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -313.753889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.753889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.478201 (E_RNA) where: Base-Base interactions energy: -197.151 where: short stacking energy: -97.936 Base-Backbone interact. energy: -0.024 local terms energy: -117.303164 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -21.129 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: 8, replica: 8 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -338.818737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.818737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.362623 (E_RNA) where: Base-Base interactions energy: -212.719 where: short stacking energy: -97.451 Base-Backbone interact. energy: -0.264 local terms energy: -126.379609 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -27.741 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -323.376249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.376249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.661471 (E_RNA) where: Base-Base interactions energy: -201.652 where: short stacking energy: -97.920 Base-Backbone interact. energy: 0.682 local terms energy: -122.691106 where: bonds (distance) C4'-P energy: -32.737 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -16.852 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -293.724674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.724674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.732129 (E_RNA) where: Base-Base interactions energy: -188.684 where: short stacking energy: -84.755 Base-Backbone interact. energy: -0.295 local terms energy: -104.752518 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -16.723 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: 5 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -475.477601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.477601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.533624 (E_RNA) where: Base-Base interactions energy: -322.840 where: short stacking energy: -134.920 Base-Backbone interact. energy: 1.102 local terms energy: -153.795064 where: bonds (distance) C4'-P energy: -33.157 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -39.890 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -466.954302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.954302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.681281 (E_RNA) where: Base-Base interactions energy: -316.209 where: short stacking energy: -141.903 Base-Backbone interact. energy: 1.827 local terms energy: -153.299233 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -33.035 flat angles C4'-P-C4' energy: -35.696 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -36.759 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -456.623590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.623590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.900883 (E_RNA) where: Base-Base interactions energy: -318.662 where: short stacking energy: -132.519 Base-Backbone interact. energy: -0.960 local terms energy: -137.279464 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -31.655 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: 10 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -444.075267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.075267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.445888 (E_RNA) where: Base-Base interactions energy: -297.923 where: short stacking energy: -130.415 Base-Backbone interact. energy: -0.172 local terms energy: -147.350676 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -39.019 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -446.281170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.281170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.642241 (E_RNA) where: Base-Base interactions energy: -310.732 where: short stacking energy: -132.394 Base-Backbone interact. energy: -0.119 local terms energy: -135.791210 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -36.601 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -363.658470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.658470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.904447 (E_RNA) where: Base-Base interactions energy: -229.540 where: short stacking energy: -100.984 Base-Backbone interact. energy: -0.011 local terms energy: -134.353109 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -31.135 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: 2 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -325.172375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.172375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.249757 (E_RNA) where: Base-Base interactions energy: -205.965 where: short stacking energy: -96.983 Base-Backbone interact. energy: -0.280 local terms energy: -119.004255 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -24.499 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -25.481 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: 24 Temperature: 1.250000 Total energy: -315.656259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.656259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.892312 (E_RNA) where: Base-Base interactions energy: -192.838 where: short stacking energy: -95.972 Base-Backbone interact. energy: -0.488 local terms energy: -122.566662 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -23.069 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -311.354406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.354406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.518875 (E_RNA) where: Base-Base interactions energy: -201.902 where: short stacking energy: -98.164 Base-Backbone interact. energy: -1.064 local terms energy: -108.553150 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -24.902 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: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -339.498579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.498579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.166659 (E_RNA) where: Base-Base interactions energy: -210.781 where: short stacking energy: -101.185 Base-Backbone interact. energy: -0.015 local terms energy: -129.370773 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -25.890 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -512.336333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.336333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.634373 (E_RNA) where: Base-Base interactions energy: -350.064 where: short stacking energy: -144.145 Base-Backbone interact. energy: -0.224 local terms energy: -162.346751 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -37.980 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -42.123 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: 4 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -466.215510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.215510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.760806 (E_RNA) where: Base-Base interactions energy: -312.750 where: short stacking energy: -133.066 Base-Backbone interact. energy: -1.158 local terms energy: -152.852981 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -38.602 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -428.493898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.493898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.673564 (E_RNA) where: Base-Base interactions energy: -282.648 where: short stacking energy: -139.625 Base-Backbone interact. energy: 0.150 local terms energy: -146.175725 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -37.153 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: 10 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -446.997271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.997271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.037728 (E_RNA) where: Base-Base interactions energy: -293.515 where: short stacking energy: -133.621 Base-Backbone interact. energy: -0.305 local terms energy: -153.217260 where: bonds (distance) C4'-P energy: -31.431 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -38.397 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -438.272030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.272030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.850543 (E_RNA) where: Base-Base interactions energy: -294.814 where: short stacking energy: -121.474 Base-Backbone interact. energy: -0.384 local terms energy: -143.652738 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -34.649 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -32.720 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -351.752099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.752099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.779201 (E_RNA) where: Base-Base interactions energy: -224.466 where: short stacking energy: -105.534 Base-Backbone interact. energy: -0.136 local terms energy: -127.177347 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -27.822 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: 6 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -374.684595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.684595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.949538 (E_RNA) where: Base-Base interactions energy: -243.976 where: short stacking energy: -107.835 Base-Backbone interact. energy: 1.789 local terms energy: -132.762563 where: bonds (distance) C4'-P energy: -30.873 bonds (distance) P-C4' energy: -32.092 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -27.743 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: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -312.927904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.927904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.094724 (E_RNA) where: Base-Base interactions energy: -190.515 where: short stacking energy: -86.188 Base-Backbone interact. energy: -0.260 local terms energy: -122.319738 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -16.100 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: 7 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -327.763233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.763233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.997236 (E_RNA) where: Base-Base interactions energy: -205.681 where: short stacking energy: -91.169 Base-Backbone interact. energy: -0.450 local terms energy: -121.866101 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -21.085 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -302.188521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.188521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.270247 (E_RNA) where: Base-Base interactions energy: -190.057 where: short stacking energy: -91.520 Base-Backbone interact. energy: -0.489 local terms energy: -111.723824 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -19.781 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -514.355098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.355098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.756169 (E_RNA) where: Base-Base interactions energy: -361.838 where: short stacking energy: -139.902 Base-Backbone interact. energy: -1.024 local terms energy: -151.894353 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -39.100 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -459.088928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.088928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.476943 (E_RNA) where: Base-Base interactions energy: -304.955 where: short stacking energy: -146.540 Base-Backbone interact. energy: -0.106 local terms energy: -154.416291 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -31.560 flat angles C4'-P-C4' energy: -36.013 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -38.388 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -457.182160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.182160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.413654 (E_RNA) where: Base-Base interactions energy: -306.498 where: short stacking energy: -139.028 Base-Backbone interact. energy: -0.273 local terms energy: -150.642187 where: bonds (distance) C4'-P energy: -33.687 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -41.969 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -404.013799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.013799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.214089 (E_RNA) where: Base-Base interactions energy: -267.849 where: short stacking energy: -116.475 Base-Backbone interact. energy: -0.238 local terms energy: -136.127335 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -33.189 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -30.472 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: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -440.575590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.575590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.980755 (E_RNA) where: Base-Base interactions energy: -300.908 where: short stacking energy: -126.377 Base-Backbone interact. energy: -0.128 local terms energy: -139.945068 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -37.953 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: 2 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -404.174137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.174137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.299644 (E_RNA) where: Base-Base interactions energy: -271.195 where: short stacking energy: -116.563 Base-Backbone interact. energy: -1.270 local terms energy: -131.833834 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -35.026 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: 8 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -345.367299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.367299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.025311 (E_RNA) where: Base-Base interactions energy: -227.874 where: short stacking energy: -108.033 Base-Backbone interact. energy: -0.350 local terms energy: -117.801426 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -17.824 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -33.630 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -297.049640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.049640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.130781 (E_RNA) where: Base-Base interactions energy: -188.807 where: short stacking energy: -76.189 Base-Backbone interact. energy: -0.277 local terms energy: -108.046965 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -13.659 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -313.578025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.578025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.750072 (E_RNA) where: Base-Base interactions energy: -203.331 where: short stacking energy: -95.966 Base-Backbone interact. energy: -1.789 local terms energy: -108.629990 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -20.514 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -322.529943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.529943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.861549 (E_RNA) where: Base-Base interactions energy: -198.143 where: short stacking energy: -101.185 Base-Backbone interact. energy: -0.371 local terms energy: -124.347386 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -22.327 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -515.983396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.983396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.670976 (E_RNA) where: Base-Base interactions energy: -359.322 where: short stacking energy: -147.411 Base-Backbone interact. energy: -0.953 local terms energy: -156.396074 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -40.648 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -465.818348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.818348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.990425 (E_RNA) where: Base-Base interactions energy: -303.865 where: short stacking energy: -139.938 Base-Backbone interact. energy: -0.411 local terms energy: -161.714238 where: bonds (distance) C4'-P energy: -33.581 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -46.295 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -453.361902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.361902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.609059 (E_RNA) where: Base-Base interactions energy: -318.464 where: short stacking energy: -121.647 Base-Backbone interact. energy: -1.373 local terms energy: -134.772058 where: bonds (distance) C4'-P energy: -30.502 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -29.818 Dist. restrs. and SS energy: 1.247 (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: 1 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -444.126835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.126835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.905534 (E_RNA) where: Base-Base interactions energy: -297.782 where: short stacking energy: -130.370 Base-Backbone interact. energy: 0.343 local terms energy: -147.466584 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -36.153 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -35.376 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -425.369466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.369466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.916816 (E_RNA) where: Base-Base interactions energy: -288.914 where: short stacking energy: -118.178 Base-Backbone interact. energy: -0.502 local terms energy: -136.501537 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -36.422 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -406.613364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.613364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.181019 (E_RNA) where: Base-Base interactions energy: -270.394 where: short stacking energy: -108.181 Base-Backbone interact. energy: 0.529 local terms energy: -137.315943 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -31.057 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -30.172 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: 7, replica: 8 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -386.380314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.380314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.619284 (E_RNA) where: Base-Base interactions energy: -246.671 where: short stacking energy: -113.920 Base-Backbone interact. energy: -0.226 local terms energy: -139.721495 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -32.659 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -31.710 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -320.461904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.461904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.756163 (E_RNA) where: Base-Base interactions energy: -200.556 where: short stacking energy: -102.301 Base-Backbone interact. energy: -0.021 local terms energy: -120.178888 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -22.586 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: 9, replica: 6 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -301.819638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.819638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.980040 (E_RNA) where: Base-Base interactions energy: -187.145 where: short stacking energy: -92.002 Base-Backbone interact. energy: -0.322 local terms energy: -114.513035 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -21.564 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -305.217645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.217645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.714813 (E_RNA) where: Base-Base interactions energy: -187.764 where: short stacking energy: -82.490 Base-Backbone interact. energy: 0.044 local terms energy: -117.995772 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -22.890 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: 5 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -520.140108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.140108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.211207 (E_RNA) where: Base-Base interactions energy: -356.867 where: short stacking energy: -152.993 Base-Backbone interact. energy: -1.389 local terms energy: -161.955455 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -44.672 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -483.519153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.519153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.139484 (E_RNA) where: Base-Base interactions energy: -324.114 where: short stacking energy: -141.578 Base-Backbone interact. energy: -0.336 local terms energy: -159.689350 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -47.473 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -454.391840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.391840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.835724 (E_RNA) where: Base-Base interactions energy: -301.811 where: short stacking energy: -136.712 Base-Backbone interact. energy: -0.010 local terms energy: -153.014749 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -37.662 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -433.876173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.876173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.184341 (E_RNA) where: Base-Base interactions energy: -293.757 where: short stacking energy: -136.045 Base-Backbone interact. energy: -0.344 local terms energy: -140.083426 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -36.058 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: 2 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -407.802758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.802758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.081661 (E_RNA) where: Base-Base interactions energy: -277.369 where: short stacking energy: -121.542 Base-Backbone interact. energy: -0.139 local terms energy: -130.573705 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -35.960 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -32.831 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -357.693686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.693686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.753547 (E_RNA) where: Base-Base interactions energy: -226.629 where: short stacking energy: -108.393 Base-Backbone interact. energy: -0.585 local terms energy: -130.539057 where: bonds (distance) C4'-P energy: -29.829 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -27.096 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: 8 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -383.414694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.414694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.950287 (E_RNA) where: Base-Base interactions energy: -249.279 where: short stacking energy: -116.643 Base-Backbone interact. energy: -0.418 local terms energy: -134.252948 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -32.111 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: 8, replica: 9 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -315.504684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.504684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.522378 (E_RNA) where: Base-Base interactions energy: -205.734 where: short stacking energy: -84.756 Base-Backbone interact. energy: -0.330 local terms energy: -110.458914 where: bonds (distance) C4'-P energy: -32.567 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -10.359 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -321.304937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.304937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.553752 (E_RNA) where: Base-Base interactions energy: -209.256 where: short stacking energy: -101.235 Base-Backbone interact. energy: -0.405 local terms energy: -111.893221 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -32.681 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: -21.353 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: 7 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -290.631458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.631458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.909607 (E_RNA) where: Base-Base interactions energy: -170.103 where: short stacking energy: -66.628 Base-Backbone interact. energy: 0.506 local terms energy: -121.313388 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -21.487 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -507.278636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.278636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.523139 (E_RNA) where: Base-Base interactions energy: -358.427 where: short stacking energy: -146.576 Base-Backbone interact. energy: -0.290 local terms energy: -148.806722 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -38.176 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -471.760194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.760194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.898196 (E_RNA) where: Base-Base interactions energy: -314.189 where: short stacking energy: -136.865 Base-Backbone interact. energy: -0.367 local terms energy: -157.342151 where: bonds (distance) C4'-P energy: -34.312 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -37.454 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -36.910 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -473.770236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.770236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.064281 (E_RNA) where: Base-Base interactions energy: -327.076 where: short stacking energy: -140.614 Base-Backbone interact. energy: -0.671 local terms energy: -146.317862 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -35.775 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -43.297 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: 2 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -424.121196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.121196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.224808 (E_RNA) where: Base-Base interactions energy: -293.775 where: short stacking energy: -119.090 Base-Backbone interact. energy: -0.456 local terms energy: -129.993471 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -32.363 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: 29 Temperature: 1.100000 Total energy: -421.767303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.767303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.330843 (E_RNA) where: Base-Base interactions energy: -278.483 where: short stacking energy: -140.279 Base-Backbone interact. energy: -0.237 local terms energy: -143.611467 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -32.714 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -38.333 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -364.583794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.583794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.583794 (E_RNA) where: Base-Base interactions energy: -236.660 where: short stacking energy: -113.436 Base-Backbone interact. energy: 1.546 local terms energy: -129.470073 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -24.003 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: 29 Temperature: 1.200000 Total energy: -366.188797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.188797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.389783 (E_RNA) where: Base-Base interactions energy: -241.976 where: short stacking energy: -104.053 Base-Backbone interact. energy: -1.501 local terms energy: -122.912743 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -23.251 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: 6 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -362.837598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.837598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.961815 (E_RNA) where: Base-Base interactions energy: -236.275 where: short stacking energy: -102.382 Base-Backbone interact. energy: -0.141 local terms energy: -126.546081 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -21.335 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -32.038 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -314.652804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.652804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.006847 (E_RNA) where: Base-Base interactions energy: -204.929 where: short stacking energy: -90.896 Base-Backbone interact. energy: 0.826 local terms energy: -110.904651 where: bonds (distance) C4'-P energy: -26.750 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -20.953 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -294.627632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.627632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.036251 (E_RNA) where: Base-Base interactions energy: -193.247 where: short stacking energy: -99.278 Base-Backbone interact. energy: -0.362 local terms energy: -101.426692 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -19.163 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -21.359 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -499.522460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.522460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.992652 (E_RNA) where: Base-Base interactions energy: -351.349 where: short stacking energy: -145.049 Base-Backbone interact. energy: 0.941 local terms energy: -149.583948 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -33.017 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: 4 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -467.518299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.518299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.141313 (E_RNA) where: Base-Base interactions energy: -313.506 where: short stacking energy: -135.342 Base-Backbone interact. energy: 0.051 local terms energy: -154.686304 where: bonds (distance) C4'-P energy: -30.708 bonds (distance) P-C4' energy: -35.329 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -34.724 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: 3, replica: 2 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -462.874483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.874483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.643594 (E_RNA) where: Base-Base interactions energy: -309.902 where: short stacking energy: -135.272 Base-Backbone interact. energy: -2.467 local terms energy: -151.274401 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -43.033 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -440.743589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.743589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.177354 (E_RNA) where: Base-Base interactions energy: -299.405 where: short stacking energy: -121.609 Base-Backbone interact. energy: -0.785 local terms energy: -140.986992 where: bonds (distance) C4'-P energy: -34.336 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -33.129 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -378.546320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.546320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.639070 (E_RNA) where: Base-Base interactions energy: -254.200 where: short stacking energy: -102.534 Base-Backbone interact. energy: -0.999 local terms energy: -123.440037 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -32.856 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -25.834 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: 30 Temperature: 1.150000 Total energy: -407.102420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.102420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.190016 (E_RNA) where: Base-Base interactions energy: -264.324 where: short stacking energy: -110.537 Base-Backbone interact. energy: -0.562 local terms energy: -142.304492 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -31.597 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: 6 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -388.137805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.137805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.561703 (E_RNA) where: Base-Base interactions energy: -244.287 where: short stacking energy: -117.537 Base-Backbone interact. energy: -0.133 local terms energy: -144.142624 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -36.838 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -34.230 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: 8, replica: 3 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -326.004270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.004270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.148653 (E_RNA) where: Base-Base interactions energy: -222.142 where: short stacking energy: -101.895 Base-Backbone interact. energy: 0.939 local terms energy: -104.945240 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -13.697 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -297.143023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.143023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.629877 (E_RNA) where: Base-Base interactions energy: -195.131 where: short stacking energy: -91.346 Base-Backbone interact. energy: -0.848 local terms energy: -101.650888 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -20.519 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -297.889266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.889266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.998235 (E_RNA) where: Base-Base interactions energy: -176.316 where: short stacking energy: -82.170 Base-Backbone interact. energy: -0.077 local terms energy: -121.605204 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -14.767 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -504.648512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.648512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.671243 (E_RNA) where: Base-Base interactions energy: -347.812 where: short stacking energy: -156.543 Base-Backbone interact. energy: -0.652 local terms energy: -156.207439 where: bonds (distance) C4'-P energy: -31.037 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -43.848 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -486.627001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.627001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.821618 (E_RNA) where: Base-Base interactions energy: -314.940 where: short stacking energy: -145.448 Base-Backbone interact. energy: -2.946 local terms energy: -168.935193 where: bonds (distance) C4'-P energy: -33.658 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -35.652 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -46.002 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: 31 Temperature: 1.000000 Total energy: -455.971545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.971545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.234296 (E_RNA) where: Base-Base interactions energy: -314.578 where: short stacking energy: -123.833 Base-Backbone interact. energy: -0.128 local terms energy: -141.528387 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -36.724 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: 4, replica: 10 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -444.502152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.502152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.082404 (E_RNA) where: Base-Base interactions energy: -295.144 where: short stacking energy: -119.080 Base-Backbone interact. energy: -0.754 local terms energy: -149.183940 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -33.810 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -37.312 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: 5, replica: 8 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -395.038513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.038513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.041527 (E_RNA) where: Base-Base interactions energy: -260.478 where: short stacking energy: -110.804 Base-Backbone interact. energy: -0.300 local terms energy: -134.262858 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -29.889 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: 6, replica: 6 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -396.215648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.215648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.603568 (E_RNA) where: Base-Base interactions energy: -277.990 where: short stacking energy: -116.898 Base-Backbone interact. energy: 0.862 local terms energy: -119.474810 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -26.825 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -385.214859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.214859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.364360 (E_RNA) where: Base-Base interactions energy: -247.679 where: short stacking energy: -108.468 Base-Backbone interact. energy: 0.352 local terms energy: -138.038055 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -34.681 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -296.647718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.647718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.794994 (E_RNA) where: Base-Base interactions energy: -178.868 where: short stacking energy: -76.406 Base-Backbone interact. energy: 0.382 local terms energy: -118.309738 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -18.325 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -299.150675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.150675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.241473 (E_RNA) where: Base-Base interactions energy: -184.829 where: short stacking energy: -75.020 Base-Backbone interact. energy: -0.427 local terms energy: -113.985042 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -15.215 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: 31 Temperature: 1.350000 Total energy: -308.925570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.925570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.974408 (E_RNA) where: Base-Base interactions energy: -188.156 where: short stacking energy: -86.104 Base-Backbone interact. energy: 3.002 local terms energy: -123.820185 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -36.363 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -17.775 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: 1, replica: 2 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -495.277549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.277549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.428719 (E_RNA) where: Base-Base interactions energy: -327.506 where: short stacking energy: -147.260 Base-Backbone interact. energy: -0.012 local terms energy: -167.911150 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -33.391 flat angles C4'-P-C4' energy: -35.072 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -43.625 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -499.757819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.757819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.931215 (E_RNA) where: Base-Base interactions energy: -343.068 where: short stacking energy: -148.963 Base-Backbone interact. energy: 1.883 local terms energy: -158.746369 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -32.297 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -40.790 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -459.621458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.621458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.842652 (E_RNA) where: Base-Base interactions energy: -304.297 where: short stacking energy: -136.851 Base-Backbone interact. energy: 0.520 local terms energy: -156.065534 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -33.643 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -27.887 tors. eta vs tors. theta energy: -36.940 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -443.720456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.720456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.243093 (E_RNA) where: Base-Base interactions energy: -298.952 where: short stacking energy: -127.640 Base-Backbone interact. energy: -0.040 local terms energy: -145.251394 where: bonds (distance) C4'-P energy: -30.024 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: -39.573 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -411.754462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.754462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.883854 (E_RNA) where: Base-Base interactions energy: -282.485 where: short stacking energy: -124.940 Base-Backbone interact. energy: -1.518 local terms energy: -127.881103 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -30.005 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -379.367217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.367217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.499273 (E_RNA) where: Base-Base interactions energy: -258.032 where: short stacking energy: -113.081 Base-Backbone interact. energy: 0.639 local terms energy: -122.106937 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -24.789 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: 1 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -424.197778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.197778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.461553 (E_RNA) where: Base-Base interactions energy: -279.703 where: short stacking energy: -130.188 Base-Backbone interact. energy: -0.094 local terms energy: -144.664686 where: bonds (distance) C4'-P energy: -31.281 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -24.119 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -40.436 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -303.408060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.408060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.665782 (E_RNA) where: Base-Base interactions energy: -187.937 where: short stacking energy: -89.372 Base-Backbone interact. energy: -0.673 local terms energy: -115.056137 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -22.414 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -325.048105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.048105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.801259 (E_RNA) where: Base-Base interactions energy: -202.334 where: short stacking energy: -85.372 Base-Backbone interact. energy: 4.012 local terms energy: -127.479282 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -26.161 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: 10, replica: 3 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -340.154218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.154218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.314439 (E_RNA) where: Base-Base interactions energy: -219.679 where: short stacking energy: -102.175 Base-Backbone interact. energy: -0.305 local terms energy: -120.330458 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -24.026 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -27.665 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -507.327555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.327555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.520668 (E_RNA) where: Base-Base interactions energy: -348.553 where: short stacking energy: -155.229 Base-Backbone interact. energy: 0.769 local terms energy: -159.736768 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -31.279 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -47.140 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -490.604532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.604532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.817690 (E_RNA) where: Base-Base interactions energy: -343.203 where: short stacking energy: -134.828 Base-Backbone interact. energy: -0.838 local terms energy: -146.776944 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -36.931 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: 4 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -448.504425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.504425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.411631 (E_RNA) where: Base-Base interactions energy: -308.948 where: short stacking energy: -145.858 Base-Backbone interact. energy: 0.031 local terms energy: -140.494277 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -39.779 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -453.356745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.356745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.984106 (E_RNA) where: Base-Base interactions energy: -297.112 where: short stacking energy: -135.561 Base-Backbone interact. energy: -1.230 local terms energy: -155.641577 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -31.976 flat angles C4'-P-C4' energy: -35.134 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -40.494 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: 5, replica: 6 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -420.565456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.565456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.604224 (E_RNA) where: Base-Base interactions energy: -280.884 where: short stacking energy: -126.617 Base-Backbone interact. energy: -0.459 local terms energy: -139.260604 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -32.027 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: 33 Temperature: 1.150000 Total energy: -427.722803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.722803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.207709 (E_RNA) where: Base-Base interactions energy: -282.032 where: short stacking energy: -117.807 Base-Backbone interact. energy: 0.221 local terms energy: -146.396806 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -32.204 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -35.684 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -363.913177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.913177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.207019 (E_RNA) where: Base-Base interactions energy: -237.282 where: short stacking energy: -89.578 Base-Backbone interact. energy: -0.924 local terms energy: -126.001322 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -35.550 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: -18.315 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -336.603484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.603484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.784130 (E_RNA) where: Base-Base interactions energy: -223.116 where: short stacking energy: -98.967 Base-Backbone interact. energy: -0.297 local terms energy: -113.371259 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -22.264 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -24.705 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -302.847377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.847377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.034035 (E_RNA) where: Base-Base interactions energy: -196.918 where: short stacking energy: -90.770 Base-Backbone interact. energy: -0.627 local terms energy: -105.489038 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -11.235 tors. eta vs tors. theta energy: -19.721 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -321.100015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.100015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.104729 (E_RNA) where: Base-Base interactions energy: -218.455 where: short stacking energy: -90.299 Base-Backbone interact. energy: 0.359 local terms energy: -103.008524 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -8.961 tors. eta vs tors. theta energy: -21.852 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: 1, replica: 5 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -495.995671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.995671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.140558 (E_RNA) where: Base-Base interactions energy: -338.103 where: short stacking energy: -143.325 Base-Backbone interact. energy: -0.793 local terms energy: -157.244977 where: bonds (distance) C4'-P energy: -34.099 bonds (distance) P-C4' energy: -30.725 flat angles C4'-P-C4' energy: -34.118 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -38.767 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: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -491.283640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.283640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.574072 (E_RNA) where: Base-Base interactions energy: -331.172 where: short stacking energy: -140.175 Base-Backbone interact. energy: -0.337 local terms energy: -160.064749 where: bonds (distance) C4'-P energy: -30.058 bonds (distance) P-C4' energy: -35.029 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -41.929 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -447.821522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.821522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.272939 (E_RNA) where: Base-Base interactions energy: -304.304 where: short stacking energy: -128.584 Base-Backbone interact. energy: -0.063 local terms energy: -143.905958 where: bonds (distance) C4'-P energy: -31.802 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -35.990 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: 10 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -444.532908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.532908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.722543 (E_RNA) where: Base-Base interactions energy: -306.350 where: short stacking energy: -138.809 Base-Backbone interact. energy: 0.067 local terms energy: -138.439743 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -43.983 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -434.698217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.698217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.864658 (E_RNA) where: Base-Base interactions energy: -308.516 where: short stacking energy: -124.774 Base-Backbone interact. energy: -0.245 local terms energy: -126.103188 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -28.587 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -424.294155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.294155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.520039 (E_RNA) where: Base-Base interactions energy: -281.151 where: short stacking energy: -120.228 Base-Backbone interact. energy: -0.203 local terms energy: -143.166613 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -37.053 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -316.539626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.539626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.844102 (E_RNA) where: Base-Base interactions energy: -203.284 where: short stacking energy: -99.712 Base-Backbone interact. energy: 0.043 local terms energy: -113.602828 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -20.410 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -312.401365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.401365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.604700 (E_RNA) where: Base-Base interactions energy: -201.016 where: short stacking energy: -98.603 Base-Backbone interact. energy: 0.828 local terms energy: -112.416925 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -20.490 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -335.369170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.369170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.641798 (E_RNA) where: Base-Base interactions energy: -229.032 where: short stacking energy: -100.889 Base-Backbone interact. energy: 2.825 local terms energy: -109.434780 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -20.835 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -23.357 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -300.437312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.437312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.517875 (E_RNA) where: Base-Base interactions energy: -184.908 where: short stacking energy: -89.882 Base-Backbone interact. energy: -0.321 local terms energy: -115.289254 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -23.719 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -20.924 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: 5 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -492.854772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.854772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.908543 (E_RNA) where: Base-Base interactions energy: -350.791 where: short stacking energy: -136.028 Base-Backbone interact. energy: -0.913 local terms energy: -141.204572 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -37.346 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -33.132 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -484.475878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.475878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.165473 (E_RNA) where: Base-Base interactions energy: -335.974 where: short stacking energy: -141.867 Base-Backbone interact. energy: -1.410 local terms energy: -147.781983 where: bonds (distance) C4'-P energy: -30.314 bonds (distance) P-C4' energy: -30.896 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -37.392 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -460.449297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.449297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.801603 (E_RNA) where: Base-Base interactions energy: -321.181 where: short stacking energy: -124.803 Base-Backbone interact. energy: -1.620 local terms energy: -138.000415 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -36.818 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: 4, replica: 10 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -437.473792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.473792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.968239 (E_RNA) where: Base-Base interactions energy: -289.279 where: short stacking energy: -126.671 Base-Backbone interact. energy: 0.325 local terms energy: -149.014524 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -38.882 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -426.149147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.149147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.247874 (E_RNA) where: Base-Base interactions energy: -293.782 where: short stacking energy: -125.997 Base-Backbone interact. energy: -0.053 local terms energy: -132.412736 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -31.437 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -423.691766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.691766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.093477 (E_RNA) where: Base-Base interactions energy: -298.280 where: short stacking energy: -123.732 Base-Backbone interact. energy: -0.926 local terms energy: -124.887906 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -32.673 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: 8 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -335.166213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.166213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.278826 (E_RNA) where: Base-Base interactions energy: -203.249 where: short stacking energy: -105.453 Base-Backbone interact. energy: -0.346 local terms energy: -131.683399 where: bonds (distance) C4'-P energy: -30.468 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -27.137 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: 3 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -342.618234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.618234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.006354 (E_RNA) where: Base-Base interactions energy: -225.349 where: short stacking energy: -104.715 Base-Backbone interact. energy: -1.363 local terms energy: -116.293390 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -31.399 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -19.258 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -315.990076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.990076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.204221 (E_RNA) where: Base-Base interactions energy: -190.813 where: short stacking energy: -91.483 Base-Backbone interact. energy: 0.316 local terms energy: -125.707393 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -18.549 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: 7 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -296.897690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.897690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.387407 (E_RNA) where: Base-Base interactions energy: -181.000 where: short stacking energy: -78.529 Base-Backbone interact. energy: -1.166 local terms energy: -115.221680 where: bonds (distance) C4'-P energy: -31.164 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -11.835 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -496.049959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.049959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.093370 (E_RNA) where: Base-Base interactions energy: -336.931 where: short stacking energy: -137.356 Base-Backbone interact. energy: -1.170 local terms energy: -157.992420 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -33.415 flat angles C4'-P-C4' energy: -34.442 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -37.369 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: 2 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -485.260907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.260907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.320111 (E_RNA) where: Base-Base interactions energy: -327.997 where: short stacking energy: -138.622 Base-Backbone interact. energy: -0.422 local terms energy: -156.900853 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -46.387 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -464.908211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.908211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.673545 (E_RNA) where: Base-Base interactions energy: -320.510 where: short stacking energy: -140.019 Base-Backbone interact. energy: -0.373 local terms energy: -144.790359 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -38.168 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -449.922301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.922301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.752562 (E_RNA) where: Base-Base interactions energy: -309.385 where: short stacking energy: -129.191 Base-Backbone interact. energy: -1.888 local terms energy: -139.479681 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -35.230 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -435.796714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.796714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.924926 (E_RNA) where: Base-Base interactions energy: -287.570 where: short stacking energy: -125.677 Base-Backbone interact. energy: -0.263 local terms energy: -148.092348 where: bonds (distance) C4'-P energy: -30.939 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -37.380 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -424.869683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.869683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.178951 (E_RNA) where: Base-Base interactions energy: -284.785 where: short stacking energy: -112.125 Base-Backbone interact. energy: -0.144 local terms energy: -140.249973 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -33.040 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -35.369 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -363.126545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.126545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.158166 (E_RNA) where: Base-Base interactions energy: -239.747 where: short stacking energy: -114.425 Base-Backbone interact. energy: -0.194 local terms energy: -123.217703 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -14.487 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -32.155 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -316.491515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.491515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.819279 (E_RNA) where: Base-Base interactions energy: -186.633 where: short stacking energy: -91.288 Base-Backbone interact. energy: -0.532 local terms energy: -129.654295 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -32.718 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -19.742 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -327.584129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.584129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.777008 (E_RNA) where: Base-Base interactions energy: -204.828 where: short stacking energy: -98.241 Base-Backbone interact. energy: 1.648 local terms energy: -124.596597 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -29.811 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -293.280463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.280463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.645586 (E_RNA) where: Base-Base interactions energy: -182.250 where: short stacking energy: -69.075 Base-Backbone interact. energy: -0.266 local terms energy: -111.129866 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -14.317 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: 5 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -487.033041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.033041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.292283 (E_RNA) where: Base-Base interactions energy: -337.280 where: short stacking energy: -139.060 Base-Backbone interact. energy: -0.977 local terms energy: -149.035627 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -36.287 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -33.646 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: 10 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -460.632390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.632390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.433266 (E_RNA) where: Base-Base interactions energy: -318.891 where: short stacking energy: -142.805 Base-Backbone interact. energy: -0.430 local terms energy: -142.112261 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -34.803 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -476.371791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.371791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.434939 (E_RNA) where: Base-Base interactions energy: -324.986 where: short stacking energy: -130.163 Base-Backbone interact. energy: -0.259 local terms energy: -151.190744 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -31.000 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -42.592 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: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -457.493364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.493364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.936349 (E_RNA) where: Base-Base interactions energy: -299.958 where: short stacking energy: -139.165 Base-Backbone interact. energy: -0.016 local terms energy: -157.963256 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -43.821 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -441.882498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.882498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.262248 (E_RNA) where: Base-Base interactions energy: -287.310 where: short stacking energy: -124.612 Base-Backbone interact. energy: -0.126 local terms energy: -154.826342 where: bonds (distance) C4'-P energy: -33.873 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -35.294 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -38.161 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -430.313556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.313556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.348566 (E_RNA) where: Base-Base interactions energy: -280.823 where: short stacking energy: -134.937 Base-Backbone interact. energy: -0.148 local terms energy: -149.377569 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -16.822 flat angles C4'-P-C4' energy: -37.810 flat angles P-C4'-P energy: -28.205 tors. eta vs tors. theta energy: -41.410 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -408.357399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.357399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.504199 (E_RNA) where: Base-Base interactions energy: -287.278 where: short stacking energy: -117.849 Base-Backbone interact. energy: -0.584 local terms energy: -120.641430 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -26.767 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: 37 Temperature: 1.250000 Total energy: -354.635589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.635589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.108443 (E_RNA) where: Base-Base interactions energy: -218.343 where: short stacking energy: -97.650 Base-Backbone interact. energy: -0.462 local terms energy: -136.302856 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -29.064 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -307.361893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.361893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.540727 (E_RNA) where: Base-Base interactions energy: -192.933 where: short stacking energy: -89.783 Base-Backbone interact. energy: -0.167 local terms energy: -114.440696 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -19.001 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: 7 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -310.196039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.196039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.428159 (E_RNA) where: Base-Base interactions energy: -194.657 where: short stacking energy: -89.914 Base-Backbone interact. energy: -0.275 local terms energy: -115.495974 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -20.217 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -26.767 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -489.104790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.104790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.387680 (E_RNA) where: Base-Base interactions energy: -327.614 where: short stacking energy: -141.632 Base-Backbone interact. energy: -0.168 local terms energy: -161.606107 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -32.833 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -43.992 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -482.546924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.546924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.030765 (E_RNA) where: Base-Base interactions energy: -337.013 where: short stacking energy: -142.888 Base-Backbone interact. energy: -1.772 local terms energy: -144.246308 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -37.960 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -460.211261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.211261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.481321 (E_RNA) where: Base-Base interactions energy: -304.131 where: short stacking energy: -139.939 Base-Backbone interact. energy: -0.096 local terms energy: -156.253603 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -42.696 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -439.675140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.675140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.769732 (E_RNA) where: Base-Base interactions energy: -284.449 where: short stacking energy: -117.050 Base-Backbone interact. energy: -1.011 local terms energy: -154.309265 where: bonds (distance) C4'-P energy: -31.435 bonds (distance) P-C4' energy: -33.665 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -39.792 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: 4 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -431.693360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.693360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.931754 (E_RNA) where: Base-Base interactions energy: -298.916 where: short stacking energy: -128.628 Base-Backbone interact. energy: -0.054 local terms energy: -132.961145 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -44.271 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -412.976116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.976116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.300878 (E_RNA) where: Base-Base interactions energy: -278.580 where: short stacking energy: -123.406 Base-Backbone interact. energy: -0.321 local terms energy: -134.399016 where: bonds (distance) C4'-P energy: -30.409 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -30.858 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -367.714344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.714344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.034292 (E_RNA) where: Base-Base interactions energy: -238.626 where: short stacking energy: -98.915 Base-Backbone interact. energy: -0.243 local terms energy: -129.165477 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -34.200 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -24.957 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -312.218507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.218507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.371000 (E_RNA) where: Base-Base interactions energy: -193.642 where: short stacking energy: -82.008 Base-Backbone interact. energy: 0.906 local terms energy: -119.635800 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -17.520 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: 7 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -305.053068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.053068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.479940 (E_RNA) where: Base-Base interactions energy: -183.127 where: short stacking energy: -84.487 Base-Backbone interact. energy: -0.879 local terms energy: -121.474057 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -26.082 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: 8 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -325.630169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.630169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.915098 (E_RNA) where: Base-Base interactions energy: -203.081 where: short stacking energy: -88.227 Base-Backbone interact. energy: -0.254 local terms energy: -122.580046 where: bonds (distance) C4'-P energy: -31.203 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -29.190 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -473.496705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.496705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.764093 (E_RNA) where: Base-Base interactions energy: -315.415 where: short stacking energy: -139.613 Base-Backbone interact. energy: -1.020 local terms energy: -157.328698 where: bonds (distance) C4'-P energy: -32.916 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -42.959 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: 1 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -452.407343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.407343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.646097 (E_RNA) where: Base-Base interactions energy: -306.083 where: short stacking energy: -145.800 Base-Backbone interact. energy: -0.170 local terms energy: -146.392904 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -41.911 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -465.575379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.575379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.704224 (E_RNA) where: Base-Base interactions energy: -324.366 where: short stacking energy: -129.372 Base-Backbone interact. energy: -0.201 local terms energy: -141.137725 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -33.011 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: 2 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -464.690868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.690868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.882106 (E_RNA) where: Base-Base interactions energy: -319.198 where: short stacking energy: -144.130 Base-Backbone interact. energy: -1.154 local terms energy: -144.530956 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -42.375 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -431.317463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.317463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.537043 (E_RNA) where: Base-Base interactions energy: -287.307 where: short stacking energy: -123.838 Base-Backbone interact. energy: -0.302 local terms energy: -143.928193 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -32.747 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -426.739000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.739000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.540757 (E_RNA) where: Base-Base interactions energy: -295.815 where: short stacking energy: -129.782 Base-Backbone interact. energy: -0.374 local terms energy: -131.351427 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -35.856 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -375.632733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.632733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.665951 (E_RNA) where: Base-Base interactions energy: -254.195 where: short stacking energy: -107.734 Base-Backbone interact. energy: -0.154 local terms energy: -121.317236 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -27.750 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: 9 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -319.435444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.435444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.186454 (E_RNA) where: Base-Base interactions energy: -206.775 where: short stacking energy: -90.954 Base-Backbone interact. energy: 5.817 local terms energy: -119.228336 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -25.976 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -352.784942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.784942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.112013 (E_RNA) where: Base-Base interactions energy: -236.987 where: short stacking energy: -103.802 Base-Backbone interact. energy: 0.928 local terms energy: -117.052474 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -30.598 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: 8 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -287.662956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.662956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.714962 (E_RNA) where: Base-Base interactions energy: -181.536 where: short stacking energy: -72.877 Base-Backbone interact. energy: -0.312 local terms energy: -105.866903 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -23.181 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -17.906 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: 1, replica: 10 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -477.400225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.400225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.984968 (E_RNA) where: Base-Base interactions energy: -325.481 where: short stacking energy: -155.809 Base-Backbone interact. energy: -0.500 local terms energy: -152.003081 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -32.584 flat angles C4'-P-C4' energy: -36.672 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -38.950 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: 2, replica: 1 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -471.665274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.665274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.638445 (E_RNA) where: Base-Base interactions energy: -317.297 where: short stacking energy: -148.612 Base-Backbone interact. energy: -0.394 local terms energy: -154.946762 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -47.313 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -461.977617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.977617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.650781 (E_RNA) where: Base-Base interactions energy: -317.780 where: short stacking energy: -129.434 Base-Backbone interact. energy: -0.922 local terms energy: -143.949737 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -37.600 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: 4, replica: 2 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -467.080802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.080802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.407540 (E_RNA) where: Base-Base interactions energy: -308.015 where: short stacking energy: -145.738 Base-Backbone interact. energy: -0.024 local terms energy: -159.367739 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -45.622 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: 5, replica: 6 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -439.369955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.369955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.790134 (E_RNA) where: Base-Base interactions energy: -303.688 where: short stacking energy: -133.436 Base-Backbone interact. energy: -0.392 local terms energy: -135.710602 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -29.090 tors. eta vs tors. theta energy: -39.594 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: 6, replica: 4 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -423.162162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.162162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.820423 (E_RNA) where: Base-Base interactions energy: -283.932 where: short stacking energy: -126.924 Base-Backbone interact. energy: -0.487 local terms energy: -139.402315 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -33.413 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -39.714 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -343.698566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.698566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.791452 (E_RNA) where: Base-Base interactions energy: -219.569 where: short stacking energy: -106.078 Base-Backbone interact. energy: -0.403 local terms energy: -123.818746 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -21.098 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -26.238 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: 9 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -308.221829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.221829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.582626 (E_RNA) where: Base-Base interactions energy: -202.493 where: short stacking energy: -86.922 Base-Backbone interact. energy: 0.186 local terms energy: -106.275286 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -22.035 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -10.650 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -324.222517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.222517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.360886 (E_RNA) where: Base-Base interactions energy: -209.619 where: short stacking energy: -97.802 Base-Backbone interact. energy: -1.059 local terms energy: -113.682598 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -19.677 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: 8 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -312.424103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.424103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.723460 (E_RNA) where: Base-Base interactions energy: -207.781 where: short stacking energy: -72.891 Base-Backbone interact. energy: -0.608 local terms energy: -104.334559 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -8.026 tors. eta vs tors. theta energy: -18.510 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: 10 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -485.312884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.312884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.745535 (E_RNA) where: Base-Base interactions energy: -314.773 where: short stacking energy: -147.605 Base-Backbone interact. energy: 0.523 local terms energy: -172.495739 where: bonds (distance) C4'-P energy: -34.854 bonds (distance) P-C4' energy: -32.232 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: -45.197 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -477.923886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.923886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.114722 (E_RNA) where: Base-Base interactions energy: -320.482 where: short stacking energy: -139.254 Base-Backbone interact. energy: -0.392 local terms energy: -157.241307 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -33.553 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -43.951 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: 5 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -461.113482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.113482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.317330 (E_RNA) where: Base-Base interactions energy: -311.410 where: short stacking energy: -129.664 Base-Backbone interact. energy: -0.718 local terms energy: -149.189726 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -42.541 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: 6 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -446.359898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.359898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.654985 (E_RNA) where: Base-Base interactions energy: -303.899 where: short stacking energy: -140.111 Base-Backbone interact. energy: -0.721 local terms energy: -142.035392 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -36.204 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -443.478565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.478565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.602694 (E_RNA) where: Base-Base interactions energy: -289.508 where: short stacking energy: -134.964 Base-Backbone interact. energy: -0.331 local terms energy: -153.763883 where: bonds (distance) C4'-P energy: -30.137 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -37.179 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -357.289603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.289603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.289603 (E_RNA) where: Base-Base interactions energy: -226.671 where: short stacking energy: -99.126 Base-Backbone interact. energy: -0.059 local terms energy: -130.558962 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -20.230 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: 41 Temperature: 1.200000 Total energy: -406.203546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.203546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.849413 (E_RNA) where: Base-Base interactions energy: -286.363 where: short stacking energy: -115.834 Base-Backbone interact. energy: -0.615 local terms energy: -119.871042 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -22.122 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -32.621 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -307.968208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.968208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.197579 (E_RNA) where: Base-Base interactions energy: -198.405 where: short stacking energy: -83.362 Base-Backbone interact. energy: -0.864 local terms energy: -108.928696 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -16.899 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -310.983020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.983020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.339932 (E_RNA) where: Base-Base interactions energy: -191.463 where: short stacking energy: -94.832 Base-Backbone interact. energy: 0.173 local terms energy: -120.049765 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -24.772 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -24.973 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: 8 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -303.872218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.872218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.429464 (E_RNA) where: Base-Base interactions energy: -176.876 where: short stacking energy: -79.293 Base-Backbone interact. energy: -0.560 local terms energy: -126.993266 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -19.667 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -490.730157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.730157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.504376 (E_RNA) where: Base-Base interactions energy: -339.366 where: short stacking energy: -143.167 Base-Backbone interact. energy: -0.414 local terms energy: -151.724210 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -38.771 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -480.239310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.239310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.333063 (E_RNA) where: Base-Base interactions energy: -325.596 where: short stacking energy: -143.439 Base-Backbone interact. energy: 0.437 local terms energy: -155.174234 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -42.200 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -465.954095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.954095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.359649 (E_RNA) where: Base-Base interactions energy: -312.373 where: short stacking energy: -132.894 Base-Backbone interact. energy: -0.271 local terms energy: -153.715736 where: bonds (distance) C4'-P energy: -29.616 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -41.120 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -459.695829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.695829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.139769 (E_RNA) where: Base-Base interactions energy: -318.834 where: short stacking energy: -142.046 Base-Backbone interact. energy: 1.778 local terms energy: -143.083815 where: bonds (distance) C4'-P energy: -28.584 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -42.188 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -377.084612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.084612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.103089 (E_RNA) where: Base-Base interactions energy: -259.747 where: short stacking energy: -119.974 Base-Backbone interact. energy: -0.063 local terms energy: -117.293744 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -26.113 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -394.115142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.115142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.360528 (E_RNA) where: Base-Base interactions energy: -263.519 where: short stacking energy: -124.640 Base-Backbone interact. energy: 0.415 local terms energy: -131.256931 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -28.691 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -343.989813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.989813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.392125 (E_RNA) where: Base-Base interactions energy: -213.959 where: short stacking energy: -95.809 Base-Backbone interact. energy: -0.505 local terms energy: -129.928043 where: bonds (distance) C4'-P energy: -29.010 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -22.324 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: 8, replica: 4 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -394.377823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.377823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.886350 (E_RNA) where: Base-Base interactions energy: -268.148 where: short stacking energy: -110.555 Base-Backbone interact. energy: 0.302 local terms energy: -127.040339 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -28.465 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -309.567090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.567090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.671421 (E_RNA) where: Base-Base interactions energy: -205.640 where: short stacking energy: -89.392 Base-Backbone interact. energy: -0.485 local terms energy: -103.546624 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -22.402 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -18.475 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -302.705242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.705242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.986359 (E_RNA) where: Base-Base interactions energy: -195.806 where: short stacking energy: -94.005 Base-Backbone interact. energy: 0.025 local terms energy: -107.205900 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -19.298 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -21.443 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -485.743176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.743176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.944277 (E_RNA) where: Base-Base interactions energy: -317.003 where: short stacking energy: -141.656 Base-Backbone interact. energy: -0.302 local terms energy: -168.639105 where: bonds (distance) C4'-P energy: -32.726 bonds (distance) P-C4' energy: -32.981 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -43.190 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: 43 Temperature: 0.950000 Total energy: -467.671975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.671975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.972217 (E_RNA) where: Base-Base interactions energy: -313.543 where: short stacking energy: -142.956 Base-Backbone interact. energy: -0.872 local terms energy: -153.556839 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -37.690 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -39.022 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: 43 Temperature: 1.000000 Total energy: -443.796502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.796502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.853329 (E_RNA) where: Base-Base interactions energy: -297.430 where: short stacking energy: -123.969 Base-Backbone interact. energy: -0.874 local terms energy: -145.549297 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -33.412 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -33.447 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: 5 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -432.752756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.752756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.899413 (E_RNA) where: Base-Base interactions energy: -283.804 where: short stacking energy: -122.335 Base-Backbone interact. energy: -0.511 local terms energy: -148.584109 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -41.423 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -368.053451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.053451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.669781 (E_RNA) where: Base-Base interactions energy: -236.791 where: short stacking energy: -107.198 Base-Backbone interact. energy: -0.103 local terms energy: -131.775717 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -29.203 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: 6, replica: 9 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -354.620590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.620590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.224308 (E_RNA) where: Base-Base interactions energy: -234.026 where: short stacking energy: -98.611 Base-Backbone interact. energy: 1.093 local terms energy: -122.290883 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -22.314 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -28.292 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -374.031049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.031049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.607648 (E_RNA) where: Base-Base interactions energy: -233.578 where: short stacking energy: -99.284 Base-Backbone interact. energy: -0.335 local terms energy: -140.695388 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -30.822 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: 8, replica: 4 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -373.632766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.632766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.728647 (E_RNA) where: Base-Base interactions energy: -245.212 where: short stacking energy: -108.449 Base-Backbone interact. energy: -0.486 local terms energy: -128.030211 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -25.367 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -347.692299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.692299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.350722 (E_RNA) where: Base-Base interactions energy: -219.756 where: short stacking energy: -99.011 Base-Backbone interact. energy: 0.577 local terms energy: -129.171195 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -30.128 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -327.843458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.843458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.037088 (E_RNA) where: Base-Base interactions energy: -211.885 where: short stacking energy: -88.437 Base-Backbone interact. energy: -0.236 local terms energy: -115.916170 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -22.686 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -22.394 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -497.947895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.947895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.793878 (E_RNA) where: Base-Base interactions energy: -328.844 where: short stacking energy: -158.830 Base-Backbone interact. energy: -1.100 local terms energy: -168.849760 where: bonds (distance) C4'-P energy: -34.813 bonds (distance) P-C4' energy: -31.324 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -48.536 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -477.991929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.991929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.685738 (E_RNA) where: Base-Base interactions energy: -307.769 where: short stacking energy: -143.276 Base-Backbone interact. energy: -0.804 local terms energy: -170.112884 where: bonds (distance) C4'-P energy: -34.808 bonds (distance) P-C4' energy: -34.758 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -44.557 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -459.213596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.213596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.618476 (E_RNA) where: Base-Base interactions energy: -305.369 where: short stacking energy: -136.874 Base-Backbone interact. energy: -0.212 local terms energy: -154.037443 where: bonds (distance) C4'-P energy: -30.265 bonds (distance) P-C4' energy: -33.189 flat angles C4'-P-C4' energy: -34.711 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -33.068 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -445.675565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.675565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.796567 (E_RNA) where: Base-Base interactions energy: -300.770 where: short stacking energy: -131.199 Base-Backbone interact. energy: -0.828 local terms energy: -144.199216 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -42.543 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -387.824430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.824430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.994713 (E_RNA) where: Base-Base interactions energy: -250.638 where: short stacking energy: -135.775 Base-Backbone interact. energy: -0.357 local terms energy: -136.999920 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -37.644 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -367.720976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.720976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.516885 (E_RNA) where: Base-Base interactions energy: -245.140 where: short stacking energy: -111.449 Base-Backbone interact. energy: -0.316 local terms energy: -123.060895 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -25.955 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -384.747612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.747612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.287445 (E_RNA) where: Base-Base interactions energy: -247.384 where: short stacking energy: -113.023 Base-Backbone interact. energy: 0.185 local terms energy: -138.088920 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -28.573 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -314.706161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.706161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.968315 (E_RNA) where: Base-Base interactions energy: -191.606 where: short stacking energy: -91.978 Base-Backbone interact. energy: -1.241 local terms energy: -122.121276 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -24.024 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -323.959627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.959627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.092939 (E_RNA) where: Base-Base interactions energy: -208.735 where: short stacking energy: -90.625 Base-Backbone interact. energy: -0.121 local terms energy: -115.236871 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -26.121 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: 7 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -315.917110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.917110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.029334 (E_RNA) where: Base-Base interactions energy: -211.056 where: short stacking energy: -87.378 Base-Backbone interact. energy: -0.499 local terms energy: -104.475012 where: bonds (distance) C4'-P energy: -15.553 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -17.771 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: 1 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -483.236957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.236957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.666337 (E_RNA) where: Base-Base interactions energy: -324.585 where: short stacking energy: -158.349 Base-Backbone interact. energy: -0.118 local terms energy: -158.963904 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -33.097 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -47.689 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: 2, replica: 6 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -479.249390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.249390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.538713 (E_RNA) where: Base-Base interactions energy: -319.709 where: short stacking energy: -141.438 Base-Backbone interact. energy: -0.052 local terms energy: -159.778049 where: bonds (distance) C4'-P energy: -32.340 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -48.230 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: 45 Temperature: 1.000000 Total energy: -480.087295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.087295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.410598 (E_RNA) where: Base-Base interactions energy: -315.892 where: short stacking energy: -144.521 Base-Backbone interact. energy: -0.211 local terms energy: -164.307411 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -31.711 flat angles C4'-P-C4' energy: -36.922 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -45.464 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: 10 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -447.787834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.787834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.998455 (E_RNA) where: Base-Base interactions energy: -305.587 where: short stacking energy: -141.912 Base-Backbone interact. energy: 0.900 local terms energy: -143.310710 where: bonds (distance) C4'-P energy: -30.984 bonds (distance) P-C4' energy: -33.805 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -42.807 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: 45 Temperature: 1.100000 Total energy: -391.994058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.994058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.002710 (E_RNA) where: Base-Base interactions energy: -256.527 where: short stacking energy: -111.064 Base-Backbone interact. energy: -0.682 local terms energy: -134.793317 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -29.950 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -366.957089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.957089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.034344 (E_RNA) where: Base-Base interactions energy: -232.211 where: short stacking energy: -117.798 Base-Backbone interact. energy: -0.544 local terms energy: -135.278721 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -30.929 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -407.329385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.329385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.382759 (E_RNA) where: Base-Base interactions energy: -270.854 where: short stacking energy: -120.249 Base-Backbone interact. energy: -0.115 local terms energy: -136.413550 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -35.098 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: 8 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -339.853123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.853123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.890644 (E_RNA) where: Base-Base interactions energy: -221.321 where: short stacking energy: -113.140 Base-Backbone interact. energy: 1.082 local terms energy: -119.651188 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -29.808 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -299.877623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.877623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.891500 (E_RNA) where: Base-Base interactions energy: -197.933 where: short stacking energy: -84.091 Base-Backbone interact. energy: -0.206 local terms energy: -101.752781 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -20.409 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -18.337 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: 7 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -308.959614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.959614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.035170 (E_RNA) where: Base-Base interactions energy: -200.443 where: short stacking energy: -92.318 Base-Backbone interact. energy: 2.786 local terms energy: -111.378726 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -24.065 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -23.664 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: 1 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -486.264626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.264626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.771697 (E_RNA) where: Base-Base interactions energy: -340.864 where: short stacking energy: -150.091 Base-Backbone interact. energy: 1.005 local terms energy: -146.912562 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -48.777 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: 2, replica: 6 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -498.764535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.764535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.062874 (E_RNA) where: Base-Base interactions energy: -347.606 where: short stacking energy: -146.728 Base-Backbone interact. energy: -0.013 local terms energy: -151.444083 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -41.781 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -461.857877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.857877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.594778 (E_RNA) where: Base-Base interactions energy: -317.373 where: short stacking energy: -146.456 Base-Backbone interact. energy: -0.468 local terms energy: -144.754062 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -32.132 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -41.826 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -458.483224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.483224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.221871 (E_RNA) where: Base-Base interactions energy: -301.001 where: short stacking energy: -136.119 Base-Backbone interact. energy: -0.004 local terms energy: -158.216565 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -46.400 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -389.655387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.655387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.688851 (E_RNA) where: Base-Base interactions energy: -253.120 where: short stacking energy: -112.317 Base-Backbone interact. energy: -0.737 local terms energy: -135.831714 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -29.957 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: 9 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -378.572757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.572757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.838888 (E_RNA) where: Base-Base interactions energy: -251.374 where: short stacking energy: -119.476 Base-Backbone interact. energy: 0.227 local terms energy: -127.691624 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -30.610 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -372.097077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.097077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.171710 (E_RNA) where: Base-Base interactions energy: -243.813 where: short stacking energy: -95.195 Base-Backbone interact. energy: -0.921 local terms energy: -127.436765 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -25.865 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: 8 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -352.449857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.449857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.607569 (E_RNA) where: Base-Base interactions energy: -221.798 where: short stacking energy: -95.141 Base-Backbone interact. energy: -0.925 local terms energy: -129.884829 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -25.604 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: 46 Temperature: 1.300000 Total energy: -307.916423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.916423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.936675 (E_RNA) where: Base-Base interactions energy: -177.458 where: short stacking energy: -79.127 Base-Backbone interact. energy: -1.137 local terms energy: -129.342201 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -23.633 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -315.948512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.948512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.058060 (E_RNA) where: Base-Base interactions energy: -196.543 where: short stacking energy: -93.399 Base-Backbone interact. energy: 1.588 local terms energy: -121.102598 where: bonds (distance) C4'-P energy: -30.021 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -21.856 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -489.186411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.186411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.294493 (E_RNA) where: Base-Base interactions energy: -329.049 where: short stacking energy: -143.228 Base-Backbone interact. energy: -0.760 local terms energy: -159.485923 where: bonds (distance) C4'-P energy: -32.702 bonds (distance) P-C4' energy: -33.744 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -47.176 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: 47 Temperature: 0.950000 Total energy: -487.405367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.405367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.470823 (E_RNA) where: Base-Base interactions energy: -335.808 where: short stacking energy: -150.995 Base-Backbone interact. energy: 0.339 local terms energy: -152.001920 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -34.362 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -41.614 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -463.669965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.669965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.890514 (E_RNA) where: Base-Base interactions energy: -314.697 where: short stacking energy: -141.616 Base-Backbone interact. energy: -0.084 local terms energy: -149.109116 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -42.481 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -453.771223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.771223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.151078 (E_RNA) where: Base-Base interactions energy: -299.894 where: short stacking energy: -128.259 Base-Backbone interact. energy: -0.343 local terms energy: -153.914505 where: bonds (distance) C4'-P energy: -32.089 bonds (distance) P-C4' energy: -31.906 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -34.293 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: 3 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -362.813141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.813141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.095679 (E_RNA) where: Base-Base interactions energy: -227.549 where: short stacking energy: -111.381 Base-Backbone interact. energy: -0.828 local terms energy: -134.718484 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -34.472 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: 47 Temperature: 1.150000 Total energy: -395.137432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.137432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.231171 (E_RNA) where: Base-Base interactions energy: -271.863 where: short stacking energy: -107.837 Base-Backbone interact. energy: -0.386 local terms energy: -122.982495 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -10.483 tors. eta vs tors. theta energy: -26.517 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: 9 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -366.727092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.727092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.174198 (E_RNA) where: Base-Base interactions energy: -237.348 where: short stacking energy: -117.362 Base-Backbone interact. energy: -0.176 local terms energy: -129.650601 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -27.041 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -331.022011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.022011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.394716 (E_RNA) where: Base-Base interactions energy: -217.774 where: short stacking energy: -105.334 Base-Backbone interact. energy: -0.149 local terms energy: -113.471904 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -11.990 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -34.517 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -324.290869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.290869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.558865 (E_RNA) where: Base-Base interactions energy: -210.735 where: short stacking energy: -91.306 Base-Backbone interact. energy: 0.594 local terms energy: -114.417520 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -22.575 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -296.215937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.215937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.215937 (E_RNA) where: Base-Base interactions energy: -192.168 where: short stacking energy: -75.623 Base-Backbone interact. energy: 2.165 local terms energy: -106.213022 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -19.472 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -18.708 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: 48 Temperature: 0.900000 Total energy: -478.715367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.715367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.488523 (E_RNA) where: Base-Base interactions energy: -327.821 where: short stacking energy: -147.471 Base-Backbone interact. energy: -0.674 local terms energy: -150.993475 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -31.144 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -44.525 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -484.828776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.828776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.192251 (E_RNA) where: Base-Base interactions energy: -335.165 where: short stacking energy: -135.505 Base-Backbone interact. energy: -0.305 local terms energy: -149.722163 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -33.667 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -40.698 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -481.944791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.944791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.118756 (E_RNA) where: Base-Base interactions energy: -331.536 where: short stacking energy: -147.722 Base-Backbone interact. energy: -0.136 local terms energy: -150.447349 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -33.471 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -35.019 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -442.452953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.452953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.808865 (E_RNA) where: Base-Base interactions energy: -294.790 where: short stacking energy: -130.660 Base-Backbone interact. energy: -0.493 local terms energy: -147.526264 where: bonds (distance) C4'-P energy: -35.285 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -37.716 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: 5, replica: 4 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -434.734425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.734425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.809665 (E_RNA) where: Base-Base interactions energy: -287.785 where: short stacking energy: -118.205 Base-Backbone interact. energy: -0.517 local terms energy: -147.507446 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -40.408 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -376.443751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.443751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.953132 (E_RNA) where: Base-Base interactions energy: -250.359 where: short stacking energy: -117.977 Base-Backbone interact. energy: -0.278 local terms energy: -126.315794 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -28.094 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: 7, replica: 8 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -350.646828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.646828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.646828 (E_RNA) where: Base-Base interactions energy: -225.638 where: short stacking energy: -100.755 Base-Backbone interact. energy: -0.007 local terms energy: -125.002488 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -23.407 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: 9 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -337.101856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.101856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.521358 (E_RNA) where: Base-Base interactions energy: -206.449 where: short stacking energy: -98.744 Base-Backbone interact. energy: -0.144 local terms energy: -130.928438 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -33.351 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -336.604347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.604347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.144859 (E_RNA) where: Base-Base interactions energy: -219.321 where: short stacking energy: -94.284 Base-Backbone interact. energy: -0.322 local terms energy: -117.502024 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -22.624 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -25.300 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -303.823287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.823287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.346264 (E_RNA) where: Base-Base interactions energy: -190.483 where: short stacking energy: -86.477 Base-Backbone interact. energy: -0.931 local terms energy: -112.932139 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -21.010 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -503.886773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.886773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.216853 (E_RNA) where: Base-Base interactions energy: -347.511 where: short stacking energy: -138.556 Base-Backbone interact. energy: -1.980 local terms energy: -154.726374 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -32.407 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -37.943 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: 2, replica: 10 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -476.395942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.395942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.252691 (E_RNA) where: Base-Base interactions energy: -325.227 where: short stacking energy: -141.294 Base-Backbone interact. energy: -0.012 local terms energy: -152.013074 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -31.109 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -40.838 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -487.069417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.069417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.141628 (E_RNA) where: Base-Base interactions energy: -344.423 where: short stacking energy: -137.153 Base-Backbone interact. energy: -1.204 local terms energy: -141.514665 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -43.661 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -428.863320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.863320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.004581 (E_RNA) where: Base-Base interactions energy: -285.316 where: short stacking energy: -132.182 Base-Backbone interact. energy: -0.795 local terms energy: -142.893222 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -42.386 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -420.178988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.178988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.423990 (E_RNA) where: Base-Base interactions energy: -293.065 where: short stacking energy: -122.972 Base-Backbone interact. energy: 0.660 local terms energy: -128.018985 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -30.042 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -389.306667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.306667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.647776 (E_RNA) where: Base-Base interactions energy: -255.945 where: short stacking energy: -118.679 Base-Backbone interact. energy: 0.342 local terms energy: -134.044237 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -32.813 flat angles C4'-P-C4' energy: -21.737 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -34.265 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: 49 Temperature: 1.200000 Total energy: -389.474297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.474297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.586469 (E_RNA) where: Base-Base interactions energy: -253.991 where: short stacking energy: -117.086 Base-Backbone interact. energy: -0.193 local terms energy: -135.402270 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -35.405 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -341.569708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.569708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.107073 (E_RNA) where: Base-Base interactions energy: -214.368 where: short stacking energy: -93.451 Base-Backbone interact. energy: 0.966 local terms energy: -128.705070 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -25.473 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -305.884023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.884023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.884023 (E_RNA) where: Base-Base interactions energy: -189.210 where: short stacking energy: -94.325 Base-Backbone interact. energy: 3.404 local terms energy: -120.077736 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -18.357 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: 7 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -317.935163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.935163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.082568 (E_RNA) where: Base-Base interactions energy: -181.739 where: short stacking energy: -96.246 Base-Backbone interact. energy: -0.773 local terms energy: -135.570060 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -26.933 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -513.684565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.684565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.930120 (E_RNA) where: Base-Base interactions energy: -358.498 where: short stacking energy: -147.507 Base-Backbone interact. energy: 0.613 local terms energy: -156.045517 where: bonds (distance) C4'-P energy: -29.500 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -35.481 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -39.372 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -470.548193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.548193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.740005 (E_RNA) where: Base-Base interactions energy: -319.374 where: short stacking energy: -132.586 Base-Backbone interact. energy: -0.006 local terms energy: -151.359911 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -43.401 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -501.464721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.464721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.216662 (E_RNA) where: Base-Base interactions energy: -338.162 where: short stacking energy: -135.076 Base-Backbone interact. energy: -0.832 local terms energy: -163.222069 where: bonds (distance) C4'-P energy: -31.953 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -45.473 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -425.330335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.330335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.558891 (E_RNA) where: Base-Base interactions energy: -279.964 where: short stacking energy: -121.732 Base-Backbone interact. energy: -1.036 local terms energy: -144.559267 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -35.104 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -33.521 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -433.298536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.298536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.943206 (E_RNA) where: Base-Base interactions energy: -288.446 where: short stacking energy: -119.846 Base-Backbone interact. energy: -0.212 local terms energy: -145.284494 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -36.274 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -348.515477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.515477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.558873 (E_RNA) where: Base-Base interactions energy: -225.043 where: short stacking energy: -96.203 Base-Backbone interact. energy: -1.137 local terms energy: -122.378547 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -20.724 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: 50 Temperature: 1.200000 Total energy: -370.992327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.992327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.302914 (E_RNA) where: Base-Base interactions energy: -230.723 where: short stacking energy: -106.856 Base-Backbone interact. energy: -0.024 local terms energy: -140.555579 where: bonds (distance) C4'-P energy: -34.663 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -30.158 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -315.872471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.872471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.954882 (E_RNA) where: Base-Base interactions energy: -217.198 where: short stacking energy: -92.987 Base-Backbone interact. energy: -0.688 local terms energy: -98.068112 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -17.840 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: 7 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -315.476072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.476072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.536005 (E_RNA) where: Base-Base interactions energy: -195.838 where: short stacking energy: -84.171 Base-Backbone interact. energy: -1.896 local terms energy: -117.801731 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -15.847 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -21.403 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: 50 Temperature: 1.350000 Total energy: -311.564689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.564689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.127300 (E_RNA) where: Base-Base interactions energy: -199.320 where: short stacking energy: -95.362 Base-Backbone interact. energy: -0.288 local terms energy: -112.518854 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -18.771 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -26.249 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -496.233400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.233400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.318499 (E_RNA) where: Base-Base interactions energy: -344.629 where: short stacking energy: -130.783 Base-Backbone interact. energy: 0.616 local terms energy: -152.305365 where: bonds (distance) C4'-P energy: -35.242 bonds (distance) P-C4' energy: -31.836 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -38.272 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -500.599260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.599260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.141241 (E_RNA) where: Base-Base interactions energy: -343.017 where: short stacking energy: -145.622 Base-Backbone interact. energy: -0.905 local terms energy: -157.219419 where: bonds (distance) C4'-P energy: -34.125 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -42.858 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -479.257099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.257099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.566301 (E_RNA) where: Base-Base interactions energy: -323.759 where: short stacking energy: -132.240 Base-Backbone interact. energy: -0.480 local terms energy: -155.327484 where: bonds (distance) C4'-P energy: -30.232 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -42.096 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -452.327526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.327526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.395682 (E_RNA) where: Base-Base interactions energy: -292.526 where: short stacking energy: -132.147 Base-Backbone interact. energy: -0.507 local terms energy: -160.362565 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -34.405 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -45.993 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -414.129645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.129645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.233652 (E_RNA) where: Base-Base interactions energy: -264.797 where: short stacking energy: -120.489 Base-Backbone interact. energy: 1.647 local terms energy: -151.083391 where: bonds (distance) C4'-P energy: -29.848 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -39.209 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: 3 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -396.487847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.487847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.955466 (E_RNA) where: Base-Base interactions energy: -248.452 where: short stacking energy: -112.650 Base-Backbone interact. energy: -0.201 local terms energy: -148.302444 where: bonds (distance) C4'-P energy: -31.905 bonds (distance) P-C4' energy: -35.108 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -34.144 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: 8 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -328.639386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.639386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.665888 (E_RNA) where: Base-Base interactions energy: -201.739 where: short stacking energy: -91.157 Base-Backbone interact. energy: 1.795 local terms energy: -128.722174 where: bonds (distance) C4'-P energy: -31.159 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -20.092 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: 7 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -350.873317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.873317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.092842 (E_RNA) where: Base-Base interactions energy: -224.484 where: short stacking energy: -102.901 Base-Backbone interact. energy: -0.235 local terms energy: -126.373541 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -32.978 flat angles C4'-P-C4' energy: -22.795 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -31.861 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: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -304.827670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.827670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.898246 (E_RNA) where: Base-Base interactions energy: -188.436 where: short stacking energy: -78.109 Base-Backbone interact. energy: 1.740 local terms energy: -118.201881 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -21.867 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -27.499 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: 51 Temperature: 1.350000 Total energy: -288.931751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.931751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.041962 (E_RNA) where: Base-Base interactions energy: -189.583 where: short stacking energy: -86.869 Base-Backbone interact. energy: -0.161 local terms energy: -99.297674 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -21.494 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -16.074 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -518.233021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.233021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.479078 (E_RNA) where: Base-Base interactions energy: -366.248 where: short stacking energy: -138.426 Base-Backbone interact. energy: -0.826 local terms energy: -151.405065 where: bonds (distance) C4'-P energy: -33.397 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -40.149 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -500.443503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.443503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.961912 (E_RNA) where: Base-Base interactions energy: -342.507 where: short stacking energy: -143.079 Base-Backbone interact. energy: -0.389 local terms energy: -158.065246 where: bonds (distance) C4'-P energy: -32.805 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -42.548 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: 52 Temperature: 1.000000 Total energy: -470.324594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.324594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.546922 (E_RNA) where: Base-Base interactions energy: -323.938 where: short stacking energy: -144.372 Base-Backbone interact. energy: -0.044 local terms energy: -146.564333 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -44.806 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -452.102292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.102292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.607433 (E_RNA) where: Base-Base interactions energy: -310.816 where: short stacking energy: -137.546 Base-Backbone interact. energy: -1.409 local terms energy: -140.382759 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -41.003 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: 3 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -401.648923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.648923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.682207 (E_RNA) where: Base-Base interactions energy: -262.198 where: short stacking energy: -115.968 Base-Backbone interact. energy: -0.224 local terms energy: -139.260550 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -31.270 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: 4 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -402.105284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.105284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.232512 (E_RNA) where: Base-Base interactions energy: -270.673 where: short stacking energy: -98.901 Base-Backbone interact. energy: -0.976 local terms energy: -130.582761 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -25.928 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -355.266444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.266444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.048609 (E_RNA) where: Base-Base interactions energy: -229.523 where: short stacking energy: -99.322 Base-Backbone interact. energy: -0.362 local terms energy: -126.163466 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -24.072 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -326.768581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.768581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.858193 (E_RNA) where: Base-Base interactions energy: -219.558 where: short stacking energy: -102.326 Base-Backbone interact. energy: -0.430 local terms energy: -106.869903 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -17.611 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: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -310.711577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.711577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.814537 (E_RNA) where: Base-Base interactions energy: -190.745 where: short stacking energy: -83.271 Base-Backbone interact. energy: -0.599 local terms energy: -119.470909 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -13.479 tors. eta vs tors. theta energy: -19.308 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: 52 Temperature: 1.350000 Total energy: -321.318169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.318169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.372000 (E_RNA) where: Base-Base interactions energy: -209.944 where: short stacking energy: -90.446 Base-Backbone interact. energy: -0.182 local terms energy: -111.246041 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -17.814 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -513.772048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.772048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.016203 (E_RNA) where: Base-Base interactions energy: -354.012 where: short stacking energy: -147.893 Base-Backbone interact. energy: -0.191 local terms energy: -159.813299 where: bonds (distance) C4'-P energy: -29.889 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -35.533 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -44.765 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -484.260840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.260840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.775851 (E_RNA) where: Base-Base interactions energy: -325.677 where: short stacking energy: -138.407 Base-Backbone interact. energy: -0.857 local terms energy: -158.241621 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -42.220 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -471.811645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.811645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.106230 (E_RNA) where: Base-Base interactions energy: -317.969 where: short stacking energy: -137.443 Base-Backbone interact. energy: -0.304 local terms energy: -153.832902 where: bonds (distance) C4'-P energy: -32.541 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -41.178 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -455.795214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.795214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.108235 (E_RNA) where: Base-Base interactions energy: -309.169 where: short stacking energy: -143.758 Base-Backbone interact. energy: -0.514 local terms energy: -146.425067 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -36.072 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: -44.299 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: 53 Temperature: 1.100000 Total energy: -410.801068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.801068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.005857 (E_RNA) where: Base-Base interactions energy: -257.778 where: short stacking energy: -109.376 Base-Backbone interact. energy: -0.010 local terms energy: -153.218124 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -31.621 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -35.657 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: 4 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -390.131498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.131498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.175136 (E_RNA) where: Base-Base interactions energy: -263.653 where: short stacking energy: -107.196 Base-Backbone interact. energy: -0.627 local terms energy: -125.895371 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -33.291 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -20.518 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -332.208713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.208713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.208713 (E_RNA) where: Base-Base interactions energy: -212.864 where: short stacking energy: -92.934 Base-Backbone interact. energy: -0.396 local terms energy: -118.949171 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -19.767 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: 9 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -316.002677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.002677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.083628 (E_RNA) where: Base-Base interactions energy: -203.940 where: short stacking energy: -82.872 Base-Backbone interact. energy: -0.455 local terms energy: -111.688179 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -14.985 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -308.474173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.474173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.739173 (E_RNA) where: Base-Base interactions energy: -193.233 where: short stacking energy: -91.517 Base-Backbone interact. energy: -0.104 local terms energy: -115.401752 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -13.680 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -20.294 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -329.151187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.151187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.610742 (E_RNA) where: Base-Base interactions energy: -209.255 where: short stacking energy: -102.231 Base-Backbone interact. energy: -0.776 local terms energy: -119.579623 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -22.843 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -30.514 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: 1 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -512.630291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.630291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.074402 (E_RNA) where: Base-Base interactions energy: -359.619 where: short stacking energy: -142.730 Base-Backbone interact. energy: -0.621 local terms energy: -152.834014 where: bonds (distance) C4'-P energy: -31.870 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -40.824 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: 2, replica: 6 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -495.058195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.058195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.109233 (E_RNA) where: Base-Base interactions energy: -338.021 where: short stacking energy: -152.151 Base-Backbone interact. energy: 0.021 local terms energy: -157.108319 where: bonds (distance) C4'-P energy: -33.227 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -44.744 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: 5 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -462.107075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.107075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.588538 (E_RNA) where: Base-Base interactions energy: -308.255 where: short stacking energy: -138.275 Base-Backbone interact. energy: 0.089 local terms energy: -154.421921 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -35.564 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -48.153 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -455.219160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.219160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.728494 (E_RNA) where: Base-Base interactions energy: -308.616 where: short stacking energy: -134.582 Base-Backbone interact. energy: 2.119 local terms energy: -149.230867 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -32.051 flat angles C4'-P-C4' energy: -35.356 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -35.900 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -425.998760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.998760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.217115 (E_RNA) where: Base-Base interactions energy: -281.443 where: short stacking energy: -121.864 Base-Backbone interact. energy: -0.961 local terms energy: -143.812403 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -32.620 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -34.649 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: 4 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -396.043381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.043381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.134362 (E_RNA) where: Base-Base interactions energy: -265.348 where: short stacking energy: -117.748 Base-Backbone interact. energy: -0.175 local terms energy: -130.611471 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -29.811 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: 54 Temperature: 1.200000 Total energy: -361.149580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.149580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.762125 (E_RNA) where: Base-Base interactions energy: -233.786 where: short stacking energy: -105.447 Base-Backbone interact. energy: 2.027 local terms energy: -130.003126 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -31.032 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -304.766852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.766852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.010430 (E_RNA) where: Base-Base interactions energy: -185.873 where: short stacking energy: -82.135 Base-Backbone interact. energy: -0.219 local terms energy: -118.917636 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -32.638 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -15.998 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: 8 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -318.207650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.207650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.686577 (E_RNA) where: Base-Base interactions energy: -210.227 where: short stacking energy: -90.247 Base-Backbone interact. energy: -1.634 local terms energy: -106.825335 where: bonds (distance) C4'-P energy: -15.358 bonds (distance) P-C4' energy: -32.160 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -9.142 tors. eta vs tors. theta energy: -21.027 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: 2 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -325.078495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.078495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.182883 (E_RNA) where: Base-Base interactions energy: -202.905 where: short stacking energy: -100.535 Base-Backbone interact. energy: -0.750 local terms energy: -121.527835 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -23.050 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -27.456 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: 1 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -504.966016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.966016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.866656 (E_RNA) where: Base-Base interactions energy: -357.016 where: short stacking energy: -134.343 Base-Backbone interact. energy: -2.139 local terms energy: -146.711247 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -34.257 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -36.004 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -489.396866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.396866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.803696 (E_RNA) where: Base-Base interactions energy: -330.023 where: short stacking energy: -138.745 Base-Backbone interact. energy: -0.069 local terms energy: -159.711675 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -35.297 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -40.254 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: 3, replica: 6 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -479.484825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.484825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.884060 (E_RNA) where: Base-Base interactions energy: -320.482 where: short stacking energy: -145.730 Base-Backbone interact. energy: -0.450 local terms energy: -158.952286 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -43.840 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: 4, replica: 3 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -451.706664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.706664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.650611 (E_RNA) where: Base-Base interactions energy: -305.123 where: short stacking energy: -125.606 Base-Backbone interact. energy: 1.700 local terms energy: -149.228301 where: bonds (distance) C4'-P energy: -30.748 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -39.111 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -438.355956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.355956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.710010 (E_RNA) where: Base-Base interactions energy: -288.874 where: short stacking energy: -130.032 Base-Backbone interact. energy: -0.104 local terms energy: -149.731691 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -32.352 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -39.553 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -404.644177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.644177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.674343 (E_RNA) where: Base-Base interactions energy: -284.265 where: short stacking energy: -108.029 Base-Backbone interact. energy: 0.930 local terms energy: -121.339511 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -23.040 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: 7 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -344.485321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.485321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.501527 (E_RNA) where: Base-Base interactions energy: -226.762 where: short stacking energy: -110.487 Base-Backbone interact. energy: 1.052 local terms energy: -118.791645 where: bonds (distance) C4'-P energy: -19.205 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -29.042 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: 8 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -345.300359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.300359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.781281 (E_RNA) where: Base-Base interactions energy: -234.887 where: short stacking energy: -109.432 Base-Backbone interact. energy: -0.469 local terms energy: -110.424682 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -21.732 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -28.996 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -302.572892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.572892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.047847 (E_RNA) where: Base-Base interactions energy: -182.167 where: short stacking energy: -88.170 Base-Backbone interact. energy: -0.715 local terms energy: -120.165799 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -16.907 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -308.445939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.445939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.140580 (E_RNA) where: Base-Base interactions energy: -204.008 where: short stacking energy: -89.943 Base-Backbone interact. energy: 3.427 local terms energy: -108.559232 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -21.705 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -18.277 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -517.775776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.775776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.197956 (E_RNA) where: Base-Base interactions energy: -363.455 where: short stacking energy: -142.123 Base-Backbone interact. energy: -0.363 local terms energy: -154.380059 where: bonds (distance) C4'-P energy: -31.237 bonds (distance) P-C4' energy: -32.533 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -38.028 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: 2, replica: 5 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -476.082943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.082943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.438232 (E_RNA) where: Base-Base interactions energy: -317.744 where: short stacking energy: -131.983 Base-Backbone interact. energy: -1.123 local terms energy: -157.571348 where: bonds (distance) C4'-P energy: -34.075 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -40.273 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -470.466739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.466739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.172326 (E_RNA) where: Base-Base interactions energy: -324.067 where: short stacking energy: -139.113 Base-Backbone interact. energy: -1.469 local terms energy: -145.636224 where: bonds (distance) C4'-P energy: -30.178 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -38.672 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -447.722716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.722716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.808603 (E_RNA) where: Base-Base interactions energy: -300.676 where: short stacking energy: -137.209 Base-Backbone interact. energy: -0.177 local terms energy: -146.955942 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -40.269 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: 10 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -454.272279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.272279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.972665 (E_RNA) where: Base-Base interactions energy: -296.608 where: short stacking energy: -140.033 Base-Backbone interact. energy: -1.142 local terms energy: -157.222724 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -44.693 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -404.004319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.004319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.397281 (E_RNA) where: Base-Base interactions energy: -285.580 where: short stacking energy: -124.599 Base-Backbone interact. energy: 3.017 local terms energy: -121.833643 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -31.635 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -26.921 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -344.118299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.118299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.206876 (E_RNA) where: Base-Base interactions energy: -217.021 where: short stacking energy: -95.163 Base-Backbone interact. energy: -0.536 local terms energy: -126.650361 where: bonds (distance) C4'-P energy: -31.753 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -19.136 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -310.029965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.029965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.074419 (E_RNA) where: Base-Base interactions energy: -188.091 where: short stacking energy: -73.667 Base-Backbone interact. energy: -0.116 local terms energy: -121.867094 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -24.994 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -311.734182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.734182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.367835 (E_RNA) where: Base-Base interactions energy: -202.318 where: short stacking energy: -86.411 Base-Backbone interact. energy: -1.006 local terms energy: -109.044187 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -15.560 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -313.555003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.555003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.698466 (E_RNA) where: Base-Base interactions energy: -192.999 where: short stacking energy: -76.446 Base-Backbone interact. energy: -0.363 local terms energy: -120.336489 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -32.439 flat angles C4'-P-C4' energy: -15.600 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -25.911 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -501.359510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.359510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.433128 (E_RNA) where: Base-Base interactions energy: -345.768 where: short stacking energy: -148.649 Base-Backbone interact. energy: -0.061 local terms energy: -155.603598 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -36.324 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -41.227 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: 57 Temperature: 0.950000 Total energy: -484.046199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.046199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.169317 (E_RNA) where: Base-Base interactions energy: -320.570 where: short stacking energy: -135.464 Base-Backbone interact. energy: -1.471 local terms energy: -162.128409 where: bonds (distance) C4'-P energy: -33.783 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -42.995 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -459.698439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.698439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.552565 (E_RNA) where: Base-Base interactions energy: -312.559 where: short stacking energy: -142.843 Base-Backbone interact. energy: 0.723 local terms energy: -148.716669 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -42.096 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -454.545707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.545707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.192007 (E_RNA) where: Base-Base interactions energy: -305.092 where: short stacking energy: -143.607 Base-Backbone interact. energy: -1.007 local terms energy: -149.092911 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -45.350 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -440.790803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.790803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.079450 (E_RNA) where: Base-Base interactions energy: -303.593 where: short stacking energy: -130.548 Base-Backbone interact. energy: -0.109 local terms energy: -137.377836 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -35.930 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -390.632142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.632142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.657105 (E_RNA) where: Base-Base interactions energy: -264.508 where: short stacking energy: -109.152 Base-Backbone interact. energy: -0.192 local terms energy: -125.956447 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -26.647 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: 8 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -335.768795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.768795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.841658 (E_RNA) where: Base-Base interactions energy: -220.403 where: short stacking energy: -105.405 Base-Backbone interact. energy: 2.974 local terms energy: -118.412970 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -19.502 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: 7 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -338.212439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.212439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.243541 (E_RNA) where: Base-Base interactions energy: -209.538 where: short stacking energy: -101.277 Base-Backbone interact. energy: -0.201 local terms energy: -128.504543 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -36.034 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -26.427 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: 2 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -307.857142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.857142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.964653 (E_RNA) where: Base-Base interactions energy: -199.308 where: short stacking energy: -81.540 Base-Backbone interact. energy: 0.536 local terms energy: -109.192170 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -20.029 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: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -319.401231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.401231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.754866 (E_RNA) where: Base-Base interactions energy: -215.136 where: short stacking energy: -93.315 Base-Backbone interact. energy: 2.797 local terms energy: -107.416730 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -16.154 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -21.060 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: 6 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -499.175679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.175679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.691558 (E_RNA) where: Base-Base interactions energy: -343.507 where: short stacking energy: -142.032 Base-Backbone interact. energy: -0.516 local terms energy: -155.668553 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -41.420 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: 2, replica: 1 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -493.194399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.194399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.393943 (E_RNA) where: Base-Base interactions energy: -346.448 where: short stacking energy: -143.146 Base-Backbone interact. energy: -0.087 local terms energy: -146.858792 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -39.157 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: 10 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -462.017391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.017391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.298312 (E_RNA) where: Base-Base interactions energy: -299.404 where: short stacking energy: -140.927 Base-Backbone interact. energy: -0.716 local terms energy: -162.179133 where: bonds (distance) C4'-P energy: -30.629 bonds (distance) P-C4' energy: -32.233 flat angles C4'-P-C4' energy: -34.781 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -43.069 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -442.640569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.640569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.089810 (E_RNA) where: Base-Base interactions energy: -296.111 where: short stacking energy: -124.381 Base-Backbone interact. energy: 0.047 local terms energy: -147.025989 where: bonds (distance) C4'-P energy: -31.806 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -39.784 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: 5, replica: 3 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -447.544652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.544652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.719767 (E_RNA) where: Base-Base interactions energy: -313.639 where: short stacking energy: -130.856 Base-Backbone interact. energy: -0.087 local terms energy: -133.994183 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -35.103 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -419.153534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.153534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.775622 (E_RNA) where: Base-Base interactions energy: -284.715 where: short stacking energy: -119.132 Base-Backbone interact. energy: -1.177 local terms energy: -133.883186 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -38.172 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -372.176545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.176545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.410642 (E_RNA) where: Base-Base interactions energy: -245.000 where: short stacking energy: -117.000 Base-Backbone interact. energy: -0.141 local terms energy: -127.269008 where: bonds (distance) C4'-P energy: -22.440 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -34.707 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -339.952373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.952373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.994853 (E_RNA) where: Base-Base interactions energy: -212.633 where: short stacking energy: -94.738 Base-Backbone interact. energy: -0.043 local terms energy: -127.318008 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -20.807 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: 9 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -308.508210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.508210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.639819 (E_RNA) where: Base-Base interactions energy: -203.276 where: short stacking energy: -85.787 Base-Backbone interact. energy: 0.080 local terms energy: -105.443450 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -25.676 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -19.020 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: 2 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -281.596525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.596525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.736012 (E_RNA) where: Base-Base interactions energy: -171.316 where: short stacking energy: -78.811 Base-Backbone interact. energy: -0.874 local terms energy: -109.546789 where: bonds (distance) C4'-P energy: -32.801 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -21.593 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -17.709 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: 1, replica: 6 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -520.260787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.260787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.537372 (E_RNA) where: Base-Base interactions energy: -363.623 where: short stacking energy: -143.334 Base-Backbone interact. energy: -0.704 local terms energy: -157.210867 where: bonds (distance) C4'-P energy: -30.563 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -42.466 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -483.690157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.690157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.124459 (E_RNA) where: Base-Base interactions energy: -336.611 where: short stacking energy: -132.860 Base-Backbone interact. energy: -0.765 local terms energy: -146.748822 where: bonds (distance) C4'-P energy: -30.506 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -35.155 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -34.196 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -451.659752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.659752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.021716 (E_RNA) where: Base-Base interactions energy: -291.097 where: short stacking energy: -130.021 Base-Backbone interact. energy: -0.925 local terms energy: -159.999386 where: bonds (distance) C4'-P energy: -32.373 bonds (distance) P-C4' energy: -32.216 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -39.639 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -441.374885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.374885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.381731 (E_RNA) where: Base-Base interactions energy: -281.259 where: short stacking energy: -136.717 Base-Backbone interact. energy: -0.003 local terms energy: -160.119391 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -33.884 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -44.871 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -435.580771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.580771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.683809 (E_RNA) where: Base-Base interactions energy: -302.419 where: short stacking energy: -133.727 Base-Backbone interact. energy: -0.027 local terms energy: -133.238029 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -37.258 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: 4 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -406.594702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.594702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.289841 (E_RNA) where: Base-Base interactions energy: -280.603 where: short stacking energy: -101.411 Base-Backbone interact. energy: -0.146 local terms energy: -126.540443 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -27.686 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -338.067577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.067577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.316226 (E_RNA) where: Base-Base interactions energy: -217.369 where: short stacking energy: -98.044 Base-Backbone interact. energy: 2.243 local terms energy: -123.190906 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -20.337 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: 9 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -336.634728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.634728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.648157 (E_RNA) where: Base-Base interactions energy: -221.173 where: short stacking energy: -99.545 Base-Backbone interact. energy: 1.444 local terms energy: -116.919702 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -24.444 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: 7 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -314.716320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.716320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.736026 (E_RNA) where: Base-Base interactions energy: -196.644 where: short stacking energy: -79.354 Base-Backbone interact. energy: -0.274 local terms energy: -117.818214 where: bonds (distance) C4'-P energy: -29.201 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -23.487 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: 10, replica: 2 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -294.141222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.141222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.367024 (E_RNA) where: Base-Base interactions energy: -188.225 where: short stacking energy: -87.190 Base-Backbone interact. energy: -0.206 local terms energy: -105.936142 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -18.757 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -16.648 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: 6 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -508.752693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.752693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.880480 (E_RNA) where: Base-Base interactions energy: -354.559 where: short stacking energy: -127.213 Base-Backbone interact. energy: -0.302 local terms energy: -154.020004 where: bonds (distance) C4'-P energy: -31.307 bonds (distance) P-C4' energy: -32.786 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -38.631 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: 60 Temperature: 0.950000 Total energy: -471.901588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.901588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.169231 (E_RNA) where: Base-Base interactions energy: -307.550 where: short stacking energy: -139.451 Base-Backbone interact. energy: 0.180 local terms energy: -164.799003 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -31.563 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -45.693 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -465.590866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.590866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.982998 (E_RNA) where: Base-Base interactions energy: -314.314 where: short stacking energy: -140.292 Base-Backbone interact. energy: 0.018 local terms energy: -151.687402 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -42.885 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: 4, replica: 3 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -452.786909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.786909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.158489 (E_RNA) where: Base-Base interactions energy: -310.128 where: short stacking energy: -130.875 Base-Backbone interact. energy: -0.354 local terms energy: -142.676410 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -38.691 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: 5, replica: 4 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -433.677442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.677442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.221082 (E_RNA) where: Base-Base interactions energy: -288.266 where: short stacking energy: -133.105 Base-Backbone interact. energy: -0.666 local terms energy: -145.288994 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -35.577 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -39.942 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: 60 Temperature: 1.150000 Total energy: -430.463643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.463643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.245152 (E_RNA) where: Base-Base interactions energy: -293.087 where: short stacking energy: -120.081 Base-Backbone interact. energy: 0.098 local terms energy: -138.256701 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -32.414 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: 7, replica: 9 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -321.658779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.658779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.840245 (E_RNA) where: Base-Base interactions energy: -199.184 where: short stacking energy: -104.732 Base-Backbone interact. energy: 0.884 local terms energy: -123.540429 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -25.034 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -27.755 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -373.020193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.020193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.280970 (E_RNA) where: Base-Base interactions energy: -260.695 where: short stacking energy: -116.128 Base-Backbone interact. energy: 4.256 local terms energy: -116.841439 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -36.071 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -27.064 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -294.982561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.982561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.221933 (E_RNA) where: Base-Base interactions energy: -187.174 where: short stacking energy: -77.044 Base-Backbone interact. energy: -0.487 local terms energy: -107.560860 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -13.130 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -296.739369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.739369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.350858 (E_RNA) where: Base-Base interactions energy: -191.947 where: short stacking energy: -96.861 Base-Backbone interact. energy: 0.780 local terms energy: -106.183879 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -11.803 tors. eta vs tors. theta energy: -20.189 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -506.848312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.848312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.353475 (E_RNA) where: Base-Base interactions energy: -354.671 where: short stacking energy: -145.066 Base-Backbone interact. energy: -0.174 local terms energy: -152.508285 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -41.493 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: 2, replica: 10 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -473.751676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.751676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.883625 (E_RNA) where: Base-Base interactions energy: -320.779 where: short stacking energy: -138.408 Base-Backbone interact. energy: -0.070 local terms energy: -153.034236 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -41.546 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: 1 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -494.333662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.333662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.531708 (E_RNA) where: Base-Base interactions energy: -345.872 where: short stacking energy: -131.791 Base-Backbone interact. energy: -0.742 local terms energy: -147.917347 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -38.618 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: 3 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -453.822935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.822935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.930278 (E_RNA) where: Base-Base interactions energy: -309.090 where: short stacking energy: -134.442 Base-Backbone interact. energy: 2.163 local terms energy: -147.002853 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -40.993 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -428.206266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.206266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.489883 (E_RNA) where: Base-Base interactions energy: -293.726 where: short stacking energy: -119.842 Base-Backbone interact. energy: 2.564 local terms energy: -137.327348 where: bonds (distance) C4'-P energy: -32.593 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -29.128 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -431.461211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.461211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.928622 (E_RNA) where: Base-Base interactions energy: -288.542 where: short stacking energy: -131.152 Base-Backbone interact. energy: -0.440 local terms energy: -142.946732 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -36.369 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -317.465929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.465929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.554409 (E_RNA) where: Base-Base interactions energy: -202.024 where: short stacking energy: -92.103 Base-Backbone interact. energy: -0.261 local terms energy: -115.269626 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -19.173 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: 7 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -328.886089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.886089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.233717 (E_RNA) where: Base-Base interactions energy: -201.725 where: short stacking energy: -88.623 Base-Backbone interact. energy: 0.254 local terms energy: -127.761885 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -20.611 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -357.459389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.459389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.732226 (E_RNA) where: Base-Base interactions energy: -226.516 where: short stacking energy: -108.982 Base-Backbone interact. energy: -0.108 local terms energy: -131.108353 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -22.741 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -31.327 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -323.685270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.685270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.855501 (E_RNA) where: Base-Base interactions energy: -216.977 where: short stacking energy: -89.745 Base-Backbone interact. energy: -0.446 local terms energy: -106.432148 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -20.899 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: 1, replica: 6 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -516.913626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.913626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.300090 (E_RNA) where: Base-Base interactions energy: -354.569 where: short stacking energy: -145.090 Base-Backbone interact. energy: -0.188 local terms energy: -162.543039 where: bonds (distance) C4'-P energy: -32.543 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -28.080 tors. eta vs tors. theta energy: -42.103 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -466.396972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.396972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.768500 (E_RNA) where: Base-Base interactions energy: -309.404 where: short stacking energy: -151.597 Base-Backbone interact. energy: 0.417 local terms energy: -157.782075 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -32.830 flat angles C4'-P-C4' energy: -35.037 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -43.079 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: 1 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -489.703271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.703271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.397992 (E_RNA) where: Base-Base interactions energy: -340.960 where: short stacking energy: -132.894 Base-Backbone interact. energy: -0.230 local terms energy: -149.208514 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -41.206 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -466.742759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.742759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.176161 (E_RNA) where: Base-Base interactions energy: -319.953 where: short stacking energy: -144.844 Base-Backbone interact. energy: -0.193 local terms energy: -147.029461 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -39.080 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: 4 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -425.769416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.769416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.299320 (E_RNA) where: Base-Base interactions energy: -290.444 where: short stacking energy: -123.477 Base-Backbone interact. energy: -0.968 local terms energy: -134.887133 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -33.343 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -439.778001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.778001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.854215 (E_RNA) where: Base-Base interactions energy: -289.006 where: short stacking energy: -128.673 Base-Backbone interact. energy: -0.069 local terms energy: -151.779398 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -32.904 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -40.793 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -343.205751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.205751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.482178 (E_RNA) where: Base-Base interactions energy: -215.958 where: short stacking energy: -88.623 Base-Backbone interact. energy: -0.223 local terms energy: -127.301286 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -24.592 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: 9 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -309.287439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.287439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.292493 (E_RNA) where: Base-Base interactions energy: -186.171 where: short stacking energy: -86.609 Base-Backbone interact. energy: -0.176 local terms energy: -122.945566 where: bonds (distance) C4'-P energy: -31.248 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -22.467 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -22.981 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: 2 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -304.530945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.530945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.727913 (E_RNA) where: Base-Base interactions energy: -191.336 where: short stacking energy: -83.308 Base-Backbone interact. energy: -0.580 local terms energy: -112.812655 where: bonds (distance) C4'-P energy: -29.768 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -12.184 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -305.016974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.016974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.117345 (E_RNA) where: Base-Base interactions energy: -189.379 where: short stacking energy: -85.121 Base-Backbone interact. energy: -0.397 local terms energy: -115.341313 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -13.594 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: 6 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -514.517994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.517994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.770500 (E_RNA) where: Base-Base interactions energy: -356.538 where: short stacking energy: -138.074 Base-Backbone interact. energy: -0.421 local terms energy: -157.812114 where: bonds (distance) C4'-P energy: -32.838 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -42.265 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -486.190831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.190831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.554910 (E_RNA) where: Base-Base interactions energy: -346.560 where: short stacking energy: -135.282 Base-Backbone interact. energy: -0.942 local terms energy: -139.053555 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -37.605 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: 3, replica: 10 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -474.958180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.958180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.485527 (E_RNA) where: Base-Base interactions energy: -312.895 where: short stacking energy: -132.413 Base-Backbone interact. energy: -0.071 local terms energy: -162.519017 where: bonds (distance) C4'-P energy: -31.895 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -42.199 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -456.820438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.820438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.836105 (E_RNA) where: Base-Base interactions energy: -309.519 where: short stacking energy: -137.827 Base-Backbone interact. energy: -0.113 local terms energy: -147.204222 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -37.691 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: 4 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -427.809129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.809129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.265997 (E_RNA) where: Base-Base interactions energy: -282.535 where: short stacking energy: -117.380 Base-Backbone interact. energy: 0.531 local terms energy: -146.261912 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -33.068 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: 5 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -428.207947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.207947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.537570 (E_RNA) where: Base-Base interactions energy: -286.087 where: short stacking energy: -119.792 Base-Backbone interact. energy: 0.021 local terms energy: -142.472399 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -36.118 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: 7 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -349.252074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.252074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.952674 (E_RNA) where: Base-Base interactions energy: -224.800 where: short stacking energy: -106.251 Base-Backbone interact. energy: 0.215 local terms energy: -125.367623 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -29.173 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: 8, replica: 9 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -327.783320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.783320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.155487 (E_RNA) where: Base-Base interactions energy: -196.856 where: short stacking energy: -100.529 Base-Backbone interact. energy: -0.178 local terms energy: -131.121616 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -25.022 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: 2 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -322.774097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.774097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.104899 (E_RNA) where: Base-Base interactions energy: -185.195 where: short stacking energy: -84.541 Base-Backbone interact. energy: -0.217 local terms energy: -137.692682 where: bonds (distance) C4'-P energy: -30.786 bonds (distance) P-C4' energy: -31.966 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -29.432 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -312.800945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.800945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.191565 (E_RNA) where: Base-Base interactions energy: -200.778 where: short stacking energy: -89.860 Base-Backbone interact. energy: -0.228 local terms energy: -112.186074 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -21.039 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -23.450 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -509.621898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.621898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.051702 (E_RNA) where: Base-Base interactions energy: -363.162 where: short stacking energy: -145.623 Base-Backbone interact. energy: -1.104 local terms energy: -145.785806 where: bonds (distance) C4'-P energy: -31.276 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -40.449 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: 2, replica: 1 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -479.551792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.551792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.696553 (E_RNA) where: Base-Base interactions energy: -339.377 where: short stacking energy: -141.738 Base-Backbone interact. energy: -0.104 local terms energy: -140.215690 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -40.145 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -453.669838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.669838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.999763 (E_RNA) where: Base-Base interactions energy: -306.918 where: short stacking energy: -142.822 Base-Backbone interact. energy: -0.026 local terms energy: -147.056251 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -43.602 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -453.339807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.339807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.641857 (E_RNA) where: Base-Base interactions energy: -304.728 where: short stacking energy: -127.650 Base-Backbone interact. energy: -0.200 local terms energy: -148.713733 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -44.426 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -422.552366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.552366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.565765 (E_RNA) where: Base-Base interactions energy: -290.857 where: short stacking energy: -124.280 Base-Backbone interact. energy: -0.155 local terms energy: -131.553329 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -12.573 tors. eta vs tors. theta energy: -38.558 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: 4 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -415.998585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.998585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.444334 (E_RNA) where: Base-Base interactions energy: -279.281 where: short stacking energy: -112.474 Base-Backbone interact. energy: -0.231 local terms energy: -136.932238 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -35.504 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -346.329082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.329082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.906555 (E_RNA) where: Base-Base interactions energy: -232.031 where: short stacking energy: -95.239 Base-Backbone interact. energy: -1.158 local terms energy: -113.717295 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -22.419 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: 8, replica: 7 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -310.980167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.980167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.253923 (E_RNA) where: Base-Base interactions energy: -195.517 where: short stacking energy: -84.415 Base-Backbone interact. energy: -0.364 local terms energy: -115.372694 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -33.316 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -16.143 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -327.451274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.451274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.634693 (E_RNA) where: Base-Base interactions energy: -218.976 where: short stacking energy: -88.656 Base-Backbone interact. energy: 1.440 local terms energy: -110.098703 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -24.606 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -21.006 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: 2 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -289.254728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.254728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.639270 (E_RNA) where: Base-Base interactions energy: -185.129 where: short stacking energy: -86.514 Base-Backbone interact. energy: 0.125 local terms energy: -104.635794 where: bonds (distance) C4'-P energy: -14.286 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -21.447 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -511.894712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.894712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.082189 (E_RNA) where: Base-Base interactions energy: -350.913 where: short stacking energy: -133.663 Base-Backbone interact. energy: -0.701 local terms energy: -160.468904 where: bonds (distance) C4'-P energy: -32.726 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -37.332 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -41.774 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -470.266297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.266297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.946257 (E_RNA) where: Base-Base interactions energy: -323.106 where: short stacking energy: -141.592 Base-Backbone interact. energy: -0.185 local terms energy: -147.655494 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -38.562 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -460.643695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.643695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.320030 (E_RNA) where: Base-Base interactions energy: -310.537 where: short stacking energy: -136.432 Base-Backbone interact. energy: -0.379 local terms energy: -150.404811 where: bonds (distance) C4'-P energy: -32.087 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -41.816 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: 4, replica: 10 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -456.967467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.967467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.124894 (E_RNA) where: Base-Base interactions energy: -310.064 where: short stacking energy: -132.262 Base-Backbone interact. energy: -1.101 local terms energy: -145.959209 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -37.859 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: 5 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -403.111921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.111921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.135212 (E_RNA) where: Base-Base interactions energy: -270.352 where: short stacking energy: -123.452 Base-Backbone interact. energy: -0.085 local terms energy: -132.699068 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -32.581 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -421.538699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.538699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.171504 (E_RNA) where: Base-Base interactions energy: -280.634 where: short stacking energy: -115.442 Base-Backbone interact. energy: 0.293 local terms energy: -141.831241 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -31.971 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: 9 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -333.195048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.195048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.473589 (E_RNA) where: Base-Base interactions energy: -207.135 where: short stacking energy: -100.476 Base-Backbone interact. energy: -0.775 local terms energy: -125.563743 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -26.117 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -318.941659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.941659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.090657 (E_RNA) where: Base-Base interactions energy: -193.804 where: short stacking energy: -85.333 Base-Backbone interact. energy: -0.712 local terms energy: -124.574455 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -32.576 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -20.636 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: 7 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -309.040559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.040559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.335049 (E_RNA) where: Base-Base interactions energy: -202.356 where: short stacking energy: -97.662 Base-Backbone interact. energy: -0.987 local terms energy: -105.992272 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -19.090 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -24.084 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -310.176984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.176984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.428046 (E_RNA) where: Base-Base interactions energy: -193.449 where: short stacking energy: -91.114 Base-Backbone interact. energy: -0.285 local terms energy: -116.694135 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -14.922 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: 66 Temperature: 0.900000 Total energy: -517.529785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.529785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.352829 (E_RNA) where: Base-Base interactions energy: -356.894 where: short stacking energy: -154.664 Base-Backbone interact. energy: -0.319 local terms energy: -161.139633 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -36.001 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -46.722 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -487.027924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.027924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.411502 (E_RNA) where: Base-Base interactions energy: -319.180 where: short stacking energy: -154.930 Base-Backbone interact. energy: -0.092 local terms energy: -168.139919 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -473.596984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.596984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.009009 (E_RNA) where: Base-Base interactions energy: -317.422 where: short stacking energy: -143.340 Base-Backbone interact. energy: -0.020 local terms energy: -156.567666 where: bonds (distance) C4'-P energy: -35.203 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -40.425 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -445.594912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.594912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.848451 (E_RNA) where: Base-Base interactions energy: -303.525 where: short stacking energy: -126.291 Base-Backbone interact. energy: -0.311 local terms energy: -142.012399 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -38.451 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -431.670191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.670191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.280404 (E_RNA) where: Base-Base interactions energy: -295.420 where: short stacking energy: -119.108 Base-Backbone interact. energy: 0.066 local terms energy: -136.926440 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -36.087 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: 6, replica: 5 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -413.211107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.211107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.733987 (E_RNA) where: Base-Base interactions energy: -279.451 where: short stacking energy: -114.129 Base-Backbone interact. energy: 0.701 local terms energy: -134.983610 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -28.853 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -321.154764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.154764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.221512 (E_RNA) where: Base-Base interactions energy: -204.516 where: short stacking energy: -92.752 Base-Backbone interact. energy: 1.769 local terms energy: -118.474683 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -19.154 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: 8 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -304.791601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.791601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.911427 (E_RNA) where: Base-Base interactions energy: -182.349 where: short stacking energy: -79.743 Base-Backbone interact. energy: -0.156 local terms energy: -122.405940 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -15.080 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: 66 Temperature: 1.300000 Total energy: -333.578638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.578638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.673631 (E_RNA) where: Base-Base interactions energy: -206.876 where: short stacking energy: -94.759 Base-Backbone interact. energy: -0.452 local terms energy: -126.346223 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -23.153 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: 7 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -303.093123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.093123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.272936 (E_RNA) where: Base-Base interactions energy: -205.911 where: short stacking energy: -88.537 Base-Backbone interact. energy: -0.887 local terms energy: -96.474906 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -16.569 flat angles P-C4'-P energy: -9.909 tors. eta vs tors. theta energy: -19.855 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: 6 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -517.748979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.748979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.199692 (E_RNA) where: Base-Base interactions energy: -359.594 where: short stacking energy: -153.109 Base-Backbone interact. energy: -0.090 local terms energy: -158.515526 where: bonds (distance) C4'-P energy: -31.084 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -42.079 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -489.575942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.575942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.357699 (E_RNA) where: Base-Base interactions energy: -331.347 where: short stacking energy: -153.470 Base-Backbone interact. energy: -0.111 local terms energy: -158.899064 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -34.549 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -46.986 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: 3, replica: 3 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -473.938615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.938615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.806523 (E_RNA) where: Base-Base interactions energy: -315.971 where: short stacking energy: -150.385 Base-Backbone interact. energy: 0.033 local terms energy: -158.868938 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -47.791 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -450.263338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.263338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.803102 (E_RNA) where: Base-Base interactions energy: -304.027 where: short stacking energy: -123.930 Base-Backbone interact. energy: -1.032 local terms energy: -145.743545 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -33.506 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -34.185 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -429.269713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.269713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.699032 (E_RNA) where: Base-Base interactions energy: -283.694 where: short stacking energy: -123.406 Base-Backbone interact. energy: 0.441 local terms energy: -146.445263 where: bonds (distance) C4'-P energy: -29.614 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -38.598 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: 5 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -413.645573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.645573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.164745 (E_RNA) where: Base-Base interactions energy: -281.191 where: short stacking energy: -117.367 Base-Backbone interact. energy: -0.009 local terms energy: -132.964143 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -38.234 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -325.303028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.303028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.343746 (E_RNA) where: Base-Base interactions energy: -216.760 where: short stacking energy: -112.402 Base-Backbone interact. energy: 1.980 local terms energy: -110.563851 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -16.377 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -28.111 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: 67 Temperature: 1.250000 Total energy: -335.254464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.254464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.405260 (E_RNA) where: Base-Base interactions energy: -210.173 where: short stacking energy: -95.108 Base-Backbone interact. energy: -0.519 local terms energy: -125.713377 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -28.830 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -308.298306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.298306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.533654 (E_RNA) where: Base-Base interactions energy: -190.774 where: short stacking energy: -86.184 Base-Backbone interact. energy: -0.604 local terms energy: -117.155827 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -22.383 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -27.841 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -295.286743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.286743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.671072 (E_RNA) where: Base-Base interactions energy: -192.610 where: short stacking energy: -82.455 Base-Backbone interact. energy: -0.349 local terms energy: -102.712694 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -9.579 tors. eta vs tors. theta energy: -21.737 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -515.688486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.688486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.269873 (E_RNA) where: Base-Base interactions energy: -355.925 where: short stacking energy: -148.013 Base-Backbone interact. energy: -1.284 local terms energy: -159.061254 where: bonds (distance) C4'-P energy: -29.722 bonds (distance) P-C4' energy: -34.583 flat angles C4'-P-C4' energy: -35.458 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -39.367 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: 2, replica: 1 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -499.197299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.197299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.761437 (E_RNA) where: Base-Base interactions energy: -341.270 where: short stacking energy: -138.191 Base-Backbone interact. energy: -0.298 local terms energy: -158.193940 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -34.827 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -44.759 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -488.260281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.260281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.512839 (E_RNA) where: Base-Base interactions energy: -329.842 where: short stacking energy: -146.156 Base-Backbone interact. energy: -0.551 local terms energy: -158.120337 where: bonds (distance) C4'-P energy: -34.998 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -44.890 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: 4 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -443.941144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.941144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.627507 (E_RNA) where: Base-Base interactions energy: -302.123 where: short stacking energy: -128.637 Base-Backbone interact. energy: 0.840 local terms energy: -143.344401 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -33.322 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -34.141 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: 5, replica: 5 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -433.889402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.889402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.961471 (E_RNA) where: Base-Base interactions energy: -295.989 where: short stacking energy: -117.122 Base-Backbone interact. energy: -0.230 local terms energy: -137.741897 where: bonds (distance) C4'-P energy: -32.950 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -28.310 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: 10 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -432.266203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.266203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.313163 (E_RNA) where: Base-Base interactions energy: -297.819 where: short stacking energy: -125.481 Base-Backbone interact. energy: -0.411 local terms energy: -134.082891 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -38.748 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -332.537424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.537424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.693503 (E_RNA) where: Base-Base interactions energy: -217.757 where: short stacking energy: -90.449 Base-Backbone interact. energy: -0.416 local terms energy: -114.519981 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -23.440 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: 9 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -339.490017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.490017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.548492 (E_RNA) where: Base-Base interactions energy: -217.366 where: short stacking energy: -107.773 Base-Backbone interact. energy: -0.721 local terms energy: -121.460841 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: -32.827 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: 8 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -319.231254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.231254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.652852 (E_RNA) where: Base-Base interactions energy: -201.388 where: short stacking energy: -93.956 Base-Backbone interact. energy: -0.475 local terms energy: -117.789742 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -23.377 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -284.804849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.804849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.954318 (E_RNA) where: Base-Base interactions energy: -179.847 where: short stacking energy: -74.693 Base-Backbone interact. energy: -1.156 local terms energy: -103.951146 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -17.177 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -17.705 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: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -515.207199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.207199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.238503 (E_RNA) where: Base-Base interactions energy: -368.350 where: short stacking energy: -155.853 Base-Backbone interact. energy: -0.722 local terms energy: -146.166450 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -39.202 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -505.529624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.529624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.057861 (E_RNA) where: Base-Base interactions energy: -350.249 where: short stacking energy: -145.261 Base-Backbone interact. energy: -0.615 local terms energy: -155.193849 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -44.971 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -466.777507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.777507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.554802 (E_RNA) where: Base-Base interactions energy: -304.350 where: short stacking energy: -148.061 Base-Backbone interact. energy: -0.771 local terms energy: -162.434287 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -36.643 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -44.659 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -449.265317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.265317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.705157 (E_RNA) where: Base-Base interactions energy: -291.970 where: short stacking energy: -130.956 Base-Backbone interact. energy: -0.158 local terms energy: -157.577052 where: bonds (distance) C4'-P energy: -31.913 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -39.507 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -428.285347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.285347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.429098 (E_RNA) where: Base-Base interactions energy: -295.573 where: short stacking energy: -131.369 Base-Backbone interact. energy: -0.172 local terms energy: -132.684100 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -41.691 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: 10 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -411.443384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.443384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.748850 (E_RNA) where: Base-Base interactions energy: -287.266 where: short stacking energy: -129.929 Base-Backbone interact. energy: -0.011 local terms energy: -124.471761 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -21.484 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -31.179 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -334.643631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.643631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.832388 (E_RNA) where: Base-Base interactions energy: -216.915 where: short stacking energy: -98.666 Base-Backbone interact. energy: 0.739 local terms energy: -118.655545 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -26.779 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -340.514980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.514980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.603912 (E_RNA) where: Base-Base interactions energy: -218.042 where: short stacking energy: -109.535 Base-Backbone interact. energy: -0.140 local terms energy: -122.422163 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -27.496 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -298.459277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.459277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.819148 (E_RNA) where: Base-Base interactions energy: -179.699 where: short stacking energy: -86.301 Base-Backbone interact. energy: -0.415 local terms energy: -118.705740 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -22.763 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -20.589 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -290.014744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.014744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.216066 (E_RNA) where: Base-Base interactions energy: -171.943 where: short stacking energy: -77.655 Base-Backbone interact. energy: -1.292 local terms energy: -116.981222 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -34.560 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -15.506 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -510.225689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.225689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.738942 (E_RNA) where: Base-Base interactions energy: -349.705 where: short stacking energy: -135.438 Base-Backbone interact. energy: -0.491 local terms energy: -160.543213 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -34.423 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -42.513 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -501.854837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.854837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.116526 (E_RNA) where: Base-Base interactions energy: -351.861 where: short stacking energy: -141.295 Base-Backbone interact. energy: -1.241 local terms energy: -149.014955 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -37.532 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -34.692 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -461.453513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.453513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.207769 (E_RNA) where: Base-Base interactions energy: -306.665 where: short stacking energy: -137.479 Base-Backbone interact. energy: -0.210 local terms energy: -155.332845 where: bonds (distance) C4'-P energy: -31.200 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -47.756 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: 70 Temperature: 1.050000 Total energy: -451.294054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.294054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.629843 (E_RNA) where: Base-Base interactions energy: -305.143 where: short stacking energy: -133.321 Base-Backbone interact. energy: -2.383 local terms energy: -144.104179 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -35.607 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -434.108996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.108996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.277903 (E_RNA) where: Base-Base interactions energy: -288.080 where: short stacking energy: -129.281 Base-Backbone interact. energy: -1.391 local terms energy: -144.806661 where: bonds (distance) C4'-P energy: -33.716 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -42.193 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -411.089770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.089770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.255133 (E_RNA) where: Base-Base interactions energy: -266.361 where: short stacking energy: -110.169 Base-Backbone interact. energy: -0.819 local terms energy: -144.074348 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -33.105 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: 9 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -310.568267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.568267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.870129 (E_RNA) where: Base-Base interactions energy: -199.736 where: short stacking energy: -90.898 Base-Backbone interact. energy: -0.379 local terms energy: -110.754951 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -18.869 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -348.297750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.297750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.515759 (E_RNA) where: Base-Base interactions energy: -221.744 where: short stacking energy: -103.240 Base-Backbone interact. energy: -0.144 local terms energy: -126.626828 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -24.957 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: 7 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -328.914366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.914366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.149149 (E_RNA) where: Base-Base interactions energy: -195.983 where: short stacking energy: -95.341 Base-Backbone interact. energy: -0.588 local terms energy: -132.578322 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -25.586 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -279.381834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.381834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.597518 (E_RNA) where: Base-Base interactions energy: -168.840 where: short stacking energy: -79.608 Base-Backbone interact. energy: 0.595 local terms energy: -111.352218 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -13.140 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: 1 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -499.005610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.005610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.202709 (E_RNA) where: Base-Base interactions energy: -347.047 where: short stacking energy: -139.944 Base-Backbone interact. energy: -0.382 local terms energy: -151.773374 where: bonds (distance) C4'-P energy: -32.102 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -43.175 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -500.677284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.677284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.733900 (E_RNA) where: Base-Base interactions energy: -347.474 where: short stacking energy: -142.649 Base-Backbone interact. energy: -0.262 local terms energy: -152.997922 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -36.232 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -42.655 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -448.974633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.974633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.499321 (E_RNA) where: Base-Base interactions energy: -299.150 where: short stacking energy: -139.288 Base-Backbone interact. energy: 0.150 local terms energy: -150.499199 where: bonds (distance) C4'-P energy: -32.081 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -41.243 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -465.973013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.973013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.446027 (E_RNA) where: Base-Base interactions energy: -311.928 where: short stacking energy: -140.414 Base-Backbone interact. energy: 0.248 local terms energy: -154.766076 where: bonds (distance) C4'-P energy: -34.806 bonds (distance) P-C4' energy: -32.848 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -38.870 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -446.542924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.542924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.687311 (E_RNA) where: Base-Base interactions energy: -311.330 where: short stacking energy: -134.619 Base-Backbone interact. energy: -0.173 local terms energy: -135.183799 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -37.857 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: 10 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -428.274938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.274938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.701523 (E_RNA) where: Base-Base interactions energy: -282.928 where: short stacking energy: -119.731 Base-Backbone interact. energy: -0.333 local terms energy: -145.440825 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -41.027 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -313.723054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.723054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.742807 (E_RNA) where: Base-Base interactions energy: -211.864 where: short stacking energy: -83.541 Base-Backbone interact. energy: 1.446 local terms energy: -103.325199 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -14.303 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: 2 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -345.472905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.472905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.543123 (E_RNA) where: Base-Base interactions energy: -238.657 where: short stacking energy: -115.296 Base-Backbone interact. energy: -0.226 local terms energy: -106.659809 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -26.443 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: 9, replica: 7 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -296.603996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.603996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.875662 (E_RNA) where: Base-Base interactions energy: -179.678 where: short stacking energy: -82.064 Base-Backbone interact. energy: -1.148 local terms energy: -116.049576 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -14.041 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: 8 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -314.577968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.577968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.828386 (E_RNA) where: Base-Base interactions energy: -199.650 where: short stacking energy: -87.744 Base-Backbone interact. energy: -0.251 local terms energy: -114.927740 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -22.188 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: 6 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -511.173044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.173044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.533110 (E_RNA) where: Base-Base interactions energy: -361.315 where: short stacking energy: -152.161 Base-Backbone interact. energy: -0.325 local terms energy: -149.893375 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -45.699 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: 2, replica: 1 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -491.529582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.529582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.867716 (E_RNA) where: Base-Base interactions energy: -330.346 where: short stacking energy: -142.891 Base-Backbone interact. energy: -0.347 local terms energy: -161.174040 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -32.762 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -47.091 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -466.391059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.391059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.536523 (E_RNA) where: Base-Base interactions energy: -312.498 where: short stacking energy: -126.862 Base-Backbone interact. energy: -0.432 local terms energy: -153.606286 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -37.783 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: 72 Temperature: 1.050000 Total energy: -459.149557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.149557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.464963 (E_RNA) where: Base-Base interactions energy: -316.419 where: short stacking energy: -149.055 Base-Backbone interact. energy: -0.046 local terms energy: -142.999329 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -14.461 tors. eta vs tors. theta energy: -40.574 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -440.139616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.139616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.553310 (E_RNA) where: Base-Base interactions energy: -298.267 where: short stacking energy: -116.886 Base-Backbone interact. energy: -0.074 local terms energy: -142.212003 where: bonds (distance) C4'-P energy: -29.620 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -31.742 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -421.493533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.493533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.060321 (E_RNA) where: Base-Base interactions energy: -297.075 where: short stacking energy: -122.758 Base-Backbone interact. energy: 3.597 local terms energy: -128.582365 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: -26.567 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -382.272402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.272402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.326947 (E_RNA) where: Base-Base interactions energy: -250.680 where: short stacking energy: -100.617 Base-Backbone interact. energy: 0.452 local terms energy: -132.098792 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -34.765 flat angles C4'-P-C4' energy: -17.648 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -27.900 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: 9 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -347.334408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.334408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.126887 (E_RNA) where: Base-Base interactions energy: -230.620 where: short stacking energy: -98.101 Base-Backbone interact. energy: -0.198 local terms energy: -117.308938 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -26.584 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -285.479221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.479221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.879689 (E_RNA) where: Base-Base interactions energy: -178.049 where: short stacking energy: -88.055 Base-Backbone interact. energy: -1.203 local terms energy: -106.627844 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -16.906 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -286.771995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.771995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.794954 (E_RNA) where: Base-Base interactions energy: -172.703 where: short stacking energy: -71.881 Base-Backbone interact. energy: -0.595 local terms energy: -113.496973 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -14.592 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: 1, replica: 6 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -490.307159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.307159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.721556 (E_RNA) where: Base-Base interactions energy: -326.772 where: short stacking energy: -139.707 Base-Backbone interact. energy: -0.396 local terms energy: -163.554439 where: bonds (distance) C4'-P energy: -32.191 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -27.644 tors. eta vs tors. theta energy: -43.128 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: 1 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -498.540724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.540724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.835170 (E_RNA) where: Base-Base interactions energy: -345.575 where: short stacking energy: -137.150 Base-Backbone interact. energy: -0.062 local terms energy: -154.197687 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -35.437 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -41.538 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -464.602804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.602804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.887771 (E_RNA) where: Base-Base interactions energy: -305.438 where: short stacking energy: -134.458 Base-Backbone interact. energy: -0.011 local terms energy: -159.438220 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -33.470 flat angles C4'-P-C4' energy: -35.576 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -40.863 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: 3 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -438.952124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.952124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.194776 (E_RNA) where: Base-Base interactions energy: -291.670 where: short stacking energy: -130.071 Base-Backbone interact. energy: -1.044 local terms energy: -146.481499 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -30.585 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -37.908 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -440.384397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.384397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.595791 (E_RNA) where: Base-Base interactions energy: -303.405 where: short stacking energy: -125.244 Base-Backbone interact. energy: 1.072 local terms energy: -138.262848 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -34.686 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -426.612072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.612072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.091622 (E_RNA) where: Base-Base interactions energy: -286.665 where: short stacking energy: -124.014 Base-Backbone interact. energy: 0.127 local terms energy: -140.554223 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -40.993 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -396.569132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.569132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.813381 (E_RNA) where: Base-Base interactions energy: -275.137 where: short stacking energy: -118.202 Base-Backbone interact. energy: -0.230 local terms energy: -121.446536 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -34.017 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -304.921912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.921912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.985442 (E_RNA) where: Base-Base interactions energy: -196.207 where: short stacking energy: -90.126 Base-Backbone interact. energy: -0.198 local terms energy: -108.580563 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -9.365 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: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -303.995732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.995732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.216888 (E_RNA) where: Base-Base interactions energy: -185.137 where: short stacking energy: -89.174 Base-Backbone interact. energy: -0.371 local terms energy: -118.709496 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -22.781 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -20.321 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -310.592455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.592455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.969241 (E_RNA) where: Base-Base interactions energy: -190.374 where: short stacking energy: -91.108 Base-Backbone interact. energy: -0.065 local terms energy: -120.529779 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -24.859 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -493.197146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.197146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.417119 (E_RNA) where: Base-Base interactions energy: -337.104 where: short stacking energy: -139.970 Base-Backbone interact. energy: -0.393 local terms energy: -155.919624 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -35.851 flat angles C4'-P-C4' energy: -35.735 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -39.540 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -500.806030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.806030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.038209 (E_RNA) where: Base-Base interactions energy: -344.054 where: short stacking energy: -145.485 Base-Backbone interact. energy: -0.200 local terms energy: -156.784262 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -36.986 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -43.988 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -471.883853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.883853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.202433 (E_RNA) where: Base-Base interactions energy: -306.819 where: short stacking energy: -141.057 Base-Backbone interact. energy: -0.044 local terms energy: -165.338872 where: bonds (distance) C4'-P energy: -32.114 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -29.161 tors. eta vs tors. theta energy: -43.274 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: 74 Temperature: 1.050000 Total energy: -446.266882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.266882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.445201 (E_RNA) where: Base-Base interactions energy: -303.896 where: short stacking energy: -122.813 Base-Backbone interact. energy: -0.180 local terms energy: -142.369107 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -31.820 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -433.614799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.614799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.681558 (E_RNA) where: Base-Base interactions energy: -283.775 where: short stacking energy: -130.746 Base-Backbone interact. energy: -0.350 local terms energy: -149.556658 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -41.178 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: 74 Temperature: 1.150000 Total energy: -423.703054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.703054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.462692 (E_RNA) where: Base-Base interactions energy: -297.486 where: short stacking energy: -112.530 Base-Backbone interact. energy: -0.042 local terms energy: -126.935502 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -26.286 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: 2 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -393.481288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.481288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.801417 (E_RNA) where: Base-Base interactions energy: -279.027 where: short stacking energy: -106.394 Base-Backbone interact. energy: 0.280 local terms energy: -115.055019 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -23.341 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -29.700 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -315.802818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.802818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.971055 (E_RNA) where: Base-Base interactions energy: -208.873 where: short stacking energy: -80.834 Base-Backbone interact. energy: -0.685 local terms energy: -106.413082 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -8.306 tors. eta vs tors. theta energy: -14.659 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -328.364426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.364426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.390927 (E_RNA) where: Base-Base interactions energy: -206.827 where: short stacking energy: -95.347 Base-Backbone interact. energy: 0.364 local terms energy: -121.927923 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -16.705 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -27.491 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: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -281.497572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.497572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.580858 (E_RNA) where: Base-Base interactions energy: -180.690 where: short stacking energy: -70.380 Base-Backbone interact. energy: -0.099 local terms energy: -100.792035 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -23.882 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -10.942 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: 1, replica: 1 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -489.605402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.605402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.912457 (E_RNA) where: Base-Base interactions energy: -338.595 where: short stacking energy: -135.956 Base-Backbone interact. energy: -0.217 local terms energy: -151.100010 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -34.899 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -35.103 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -479.293358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.293358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.911981 (E_RNA) where: Base-Base interactions energy: -328.760 where: short stacking energy: -145.201 Base-Backbone interact. energy: -0.773 local terms energy: -150.378713 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -42.145 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -502.958776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.958776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.695200 (E_RNA) where: Base-Base interactions energy: -351.155 where: short stacking energy: -146.398 Base-Backbone interact. energy: -0.757 local terms energy: -151.783699 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -32.399 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -40.663 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -444.742912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.742912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.786084 (E_RNA) where: Base-Base interactions energy: -292.776 where: short stacking energy: -133.674 Base-Backbone interact. energy: 0.806 local terms energy: -152.815835 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -44.260 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: 3 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -436.239564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.239564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.942959 (E_RNA) where: Base-Base interactions energy: -293.968 where: short stacking energy: -125.234 Base-Backbone interact. energy: -0.212 local terms energy: -142.763255 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -31.599 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -36.569 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: 6, replica: 2 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -413.359141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.359141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.363256 (E_RNA) where: Base-Base interactions energy: -288.527 where: short stacking energy: -126.703 Base-Backbone interact. energy: -0.744 local terms energy: -124.092409 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -34.941 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: 75 Temperature: 1.200000 Total energy: -393.529393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.529393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.736797 (E_RNA) where: Base-Base interactions energy: -258.860 where: short stacking energy: -117.567 Base-Backbone interact. energy: 0.063 local terms energy: -134.939220 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -34.888 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: 7 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -308.268495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.268495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.461263 (E_RNA) where: Base-Base interactions energy: -201.647 where: short stacking energy: -100.893 Base-Backbone interact. energy: -0.447 local terms energy: -106.366862 where: bonds (distance) C4'-P energy: -14.268 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -24.480 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: 8 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -333.874238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.874238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.404779 (E_RNA) where: Base-Base interactions energy: -214.777 where: short stacking energy: -93.787 Base-Backbone interact. energy: -0.291 local terms energy: -119.336757 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -22.430 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -20.779 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -304.147547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.147547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.290851 (E_RNA) where: Base-Base interactions energy: -182.814 where: short stacking energy: -91.569 Base-Backbone interact. energy: -0.120 local terms energy: -121.356804 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -18.546 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -477.824387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.824387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.953470 (E_RNA) where: Base-Base interactions energy: -317.852 where: short stacking energy: -145.247 Base-Backbone interact. energy: -0.456 local terms energy: -160.645347 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -32.636 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -46.490 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -476.603047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.603047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.653039 (E_RNA) where: Base-Base interactions energy: -312.541 where: short stacking energy: -148.582 Base-Backbone interact. energy: -0.118 local terms energy: -163.993661 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -33.156 flat angles C4'-P-C4' energy: -35.757 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -46.986 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -494.607969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.607969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.367158 (E_RNA) where: Base-Base interactions energy: -347.731 where: short stacking energy: -143.858 Base-Backbone interact. energy: -0.103 local terms energy: -147.533398 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -38.408 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -440.553267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.553267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.076253 (E_RNA) where: Base-Base interactions energy: -297.704 where: short stacking energy: -118.883 Base-Backbone interact. energy: -0.408 local terms energy: -142.964292 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -32.457 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -434.455894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.455894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.662670 (E_RNA) where: Base-Base interactions energy: -288.654 where: short stacking energy: -122.092 Base-Backbone interact. energy: -1.078 local terms energy: -144.930337 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -33.811 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -392.272706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.272706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.019333 (E_RNA) where: Base-Base interactions energy: -260.172 where: short stacking energy: -116.811 Base-Backbone interact. energy: -0.157 local terms energy: -132.691058 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -32.122 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -405.408865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.408865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.549190 (E_RNA) where: Base-Base interactions energy: -287.551 where: short stacking energy: -118.178 Base-Backbone interact. energy: -0.886 local terms energy: -117.112730 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -25.787 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -346.918607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.918607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.217596 (E_RNA) where: Base-Base interactions energy: -220.296 where: short stacking energy: -101.338 Base-Backbone interact. energy: -0.988 local terms energy: -125.933462 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -26.680 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -330.037114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.037114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.397978 (E_RNA) where: Base-Base interactions energy: -211.400 where: short stacking energy: -98.358 Base-Backbone interact. energy: -0.069 local terms energy: -118.928070 where: bonds (distance) C4'-P energy: -29.548 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -21.943 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -23.510 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: 9 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -318.773718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.773718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.099622 (E_RNA) where: Base-Base interactions energy: -204.316 where: short stacking energy: -89.799 Base-Backbone interact. energy: 1.845 local terms energy: -116.628214 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -24.676 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -479.363747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.363747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.423444 (E_RNA) where: Base-Base interactions energy: -326.153 where: short stacking energy: -131.335 Base-Backbone interact. energy: -0.069 local terms energy: -153.201357 where: bonds (distance) C4'-P energy: -32.280 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -33.925 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -505.379391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.379391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.850386 (E_RNA) where: Base-Base interactions energy: -358.252 where: short stacking energy: -138.077 Base-Backbone interact. energy: -0.359 local terms energy: -147.238849 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -40.366 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -462.731031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.731031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.425298 (E_RNA) where: Base-Base interactions energy: -310.935 where: short stacking energy: -131.952 Base-Backbone interact. energy: -0.782 local terms energy: -151.708092 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -42.424 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -447.917873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.917873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.961200 (E_RNA) where: Base-Base interactions energy: -295.763 where: short stacking energy: -137.941 Base-Backbone interact. energy: 0.228 local terms energy: -152.426280 where: bonds (distance) C4'-P energy: -31.093 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -47.471 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: 3 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -412.473976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.473976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.542063 (E_RNA) where: Base-Base interactions energy: -271.241 where: short stacking energy: -120.729 Base-Backbone interact. energy: 0.274 local terms energy: -141.575833 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -36.507 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: 5 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -393.359474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.359474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.549331 (E_RNA) where: Base-Base interactions energy: -267.779 where: short stacking energy: -112.097 Base-Backbone interact. energy: -0.177 local terms energy: -125.592714 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -25.548 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: 77 Temperature: 1.200000 Total energy: -379.719639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.719639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.771316 (E_RNA) where: Base-Base interactions energy: -249.383 where: short stacking energy: -111.722 Base-Backbone interact. energy: -0.202 local terms energy: -130.186175 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -30.787 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: 7 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -364.822980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.822980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.924032 (E_RNA) where: Base-Base interactions energy: -242.267 where: short stacking energy: -96.432 Base-Backbone interact. energy: -0.148 local terms energy: -122.509185 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -25.909 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -310.825182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.825182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.950935 (E_RNA) where: Base-Base interactions energy: -198.753 where: short stacking energy: -85.639 Base-Backbone interact. energy: 0.114 local terms energy: -112.311740 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -23.188 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -20.138 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: 10, replica: 9 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -342.399982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.399982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.560666 (E_RNA) where: Base-Base interactions energy: -213.362 where: short stacking energy: -89.266 Base-Backbone interact. energy: 0.338 local terms energy: -129.536295 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -24.566 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -522.579206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.579206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.725218 (E_RNA) where: Base-Base interactions energy: -365.074 where: short stacking energy: -146.671 Base-Backbone interact. energy: -0.105 local terms energy: -157.545941 where: bonds (distance) C4'-P energy: -29.664 bonds (distance) P-C4' energy: -33.889 flat angles C4'-P-C4' energy: -35.561 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -36.637 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: 1 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -495.447042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.447042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.882194 (E_RNA) where: Base-Base interactions energy: -335.290 where: short stacking energy: -149.453 Base-Backbone interact. energy: -1.259 local terms energy: -159.332374 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -27.977 tors. eta vs tors. theta energy: -43.188 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -462.263549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.263549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.694350 (E_RNA) where: Base-Base interactions energy: -321.000 where: short stacking energy: -140.836 Base-Backbone interact. energy: 0.477 local terms energy: -142.171254 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -40.897 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: 4, replica: 4 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -437.600935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.600935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.123091 (E_RNA) where: Base-Base interactions energy: -304.754 where: short stacking energy: -136.800 Base-Backbone interact. energy: -0.183 local terms energy: -133.185873 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -33.354 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -433.394981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.394981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.836880 (E_RNA) where: Base-Base interactions energy: -286.679 where: short stacking energy: -125.662 Base-Backbone interact. energy: -1.081 local terms energy: -146.077286 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -40.344 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -410.008088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.008088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.200842 (E_RNA) where: Base-Base interactions energy: -272.394 where: short stacking energy: -124.242 Base-Backbone interact. energy: -0.087 local terms energy: -137.720053 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -33.403 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -365.967020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.967020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.041108 (E_RNA) where: Base-Base interactions energy: -236.025 where: short stacking energy: -107.136 Base-Backbone interact. energy: -0.909 local terms energy: -129.106360 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -24.798 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -29.240 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: 2 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -371.112023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.112023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.630682 (E_RNA) where: Base-Base interactions energy: -252.815 where: short stacking energy: -109.110 Base-Backbone interact. energy: -0.582 local terms energy: -118.233217 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -31.151 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: 9, replica: 8 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -318.625350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.625350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.807570 (E_RNA) where: Base-Base interactions energy: -208.313 where: short stacking energy: -91.011 Base-Backbone interact. energy: -0.695 local terms energy: -109.799403 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -21.736 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -15.804 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: 78 Temperature: 1.350000 Total energy: -297.758217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.758217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.951674 (E_RNA) where: Base-Base interactions energy: -194.237 where: short stacking energy: -88.487 Base-Backbone interact. energy: -0.241 local terms energy: -103.474025 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -21.192 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -22.353 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: 6 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -520.044899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.044899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.287954 (E_RNA) where: Base-Base interactions energy: -372.797 where: short stacking energy: -138.669 Base-Backbone interact. energy: -0.329 local terms energy: -147.161537 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -40.007 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: 1 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -486.367532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.367532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.560345 (E_RNA) where: Base-Base interactions energy: -326.617 where: short stacking energy: -145.536 Base-Backbone interact. energy: -0.021 local terms energy: -159.921711 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -34.249 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -40.224 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -467.976095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.976095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.071537 (E_RNA) where: Base-Base interactions energy: -314.235 where: short stacking energy: -135.250 Base-Backbone interact. energy: -0.166 local terms energy: -153.670282 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -34.300 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -35.280 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -460.643245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.643245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.315414 (E_RNA) where: Base-Base interactions energy: -313.763 where: short stacking energy: -133.720 Base-Backbone interact. energy: 1.931 local terms energy: -149.483412 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -34.610 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -435.783418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.783418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.241575 (E_RNA) where: Base-Base interactions energy: -296.746 where: short stacking energy: -131.329 Base-Backbone interact. energy: -0.887 local terms energy: -138.609426 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -42.773 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -407.796322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.796322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.888581 (E_RNA) where: Base-Base interactions energy: -268.775 where: short stacking energy: -114.915 Base-Backbone interact. energy: -0.673 local terms energy: -138.440679 where: bonds (distance) C4'-P energy: -30.166 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -31.326 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: 7 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -343.691342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.691342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.870173 (E_RNA) where: Base-Base interactions energy: -212.511 where: short stacking energy: -97.365 Base-Backbone interact. energy: -0.157 local terms energy: -131.202167 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -29.119 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -345.321734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.321734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.395169 (E_RNA) where: Base-Base interactions energy: -221.006 where: short stacking energy: -109.161 Base-Backbone interact. energy: -1.205 local terms energy: -123.183793 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -26.946 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -321.919175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.919175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.088733 (E_RNA) where: Base-Base interactions energy: -198.297 where: short stacking energy: -95.939 Base-Backbone interact. energy: -0.681 local terms energy: -123.110302 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -19.321 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: 9 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -322.529373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.529373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.721578 (E_RNA) where: Base-Base interactions energy: -204.639 where: short stacking energy: -88.303 Base-Backbone interact. energy: -0.355 local terms energy: -117.727821 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -21.840 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: 6 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -518.490319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.490319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.791387 (E_RNA) where: Base-Base interactions energy: -359.855 where: short stacking energy: -137.983 Base-Backbone interact. energy: -0.777 local terms energy: -159.158840 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -31.855 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -45.408 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -473.808326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.808326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.191376 (E_RNA) where: Base-Base interactions energy: -324.373 where: short stacking energy: -141.303 Base-Backbone interact. energy: -1.035 local terms energy: -148.783849 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -39.954 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -460.585940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.585940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.692407 (E_RNA) where: Base-Base interactions energy: -310.911 where: short stacking energy: -148.289 Base-Backbone interact. energy: -0.331 local terms energy: -149.450589 where: bonds (distance) C4'-P energy: -29.594 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -41.456 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: 80 Temperature: 1.050000 Total energy: -466.105363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.105363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.841584 (E_RNA) where: Base-Base interactions energy: -312.764 where: short stacking energy: -143.358 Base-Backbone interact. energy: -0.121 local terms energy: -153.956412 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -46.549 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -443.167473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.167473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.360663 (E_RNA) where: Base-Base interactions energy: -286.394 where: short stacking energy: -140.552 Base-Backbone interact. energy: -0.143 local terms energy: -156.824422 where: bonds (distance) C4'-P energy: -29.288 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -44.161 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: 5 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -400.408930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.408930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.468271 (E_RNA) where: Base-Base interactions energy: -269.922 where: short stacking energy: -113.323 Base-Backbone interact. energy: -0.164 local terms energy: -130.382226 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -31.805 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -348.479173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.479173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.528294 (E_RNA) where: Base-Base interactions energy: -223.069 where: short stacking energy: -103.921 Base-Backbone interact. energy: -0.611 local terms energy: -124.847997 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -26.393 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -330.697183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.697183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.845335 (E_RNA) where: Base-Base interactions energy: -211.691 where: short stacking energy: -100.946 Base-Backbone interact. energy: -0.487 local terms energy: -118.667698 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -21.106 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -309.473290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.473290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.701528 (E_RNA) where: Base-Base interactions energy: -187.986 where: short stacking energy: -84.906 Base-Backbone interact. energy: -0.274 local terms energy: -121.442321 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -19.124 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -22.201 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -286.320333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.320333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.488994 (E_RNA) where: Base-Base interactions energy: -172.872 where: short stacking energy: -73.609 Base-Backbone interact. energy: 0.113 local terms energy: -113.729707 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -15.865 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: 81 Temperature: 0.900000 Total energy: -517.252557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.252557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.872146 (E_RNA) where: Base-Base interactions energy: -356.900 where: short stacking energy: -138.086 Base-Backbone interact. energy: -0.830 local terms energy: -160.142345 where: bonds (distance) C4'-P energy: -32.487 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -42.372 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -463.418235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.418235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.600933 (E_RNA) where: Base-Base interactions energy: -314.113 where: short stacking energy: -138.530 Base-Backbone interact. energy: -0.331 local terms energy: -149.157031 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -34.408 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -39.444 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: 10 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -466.649174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.649174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.868712 (E_RNA) where: Base-Base interactions energy: -308.948 where: short stacking energy: -129.806 Base-Backbone interact. energy: -0.482 local terms energy: -157.438769 where: bonds (distance) C4'-P energy: -31.427 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -38.484 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -448.505932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.505932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.799182 (E_RNA) where: Base-Base interactions energy: -297.556 where: short stacking energy: -126.444 Base-Backbone interact. energy: -0.210 local terms energy: -151.032686 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -40.146 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -427.673515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.673515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.006928 (E_RNA) where: Base-Base interactions energy: -288.651 where: short stacking energy: -119.440 Base-Backbone interact. energy: 1.875 local terms energy: -141.230956 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -34.809 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -359.963432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.963432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.281277 (E_RNA) where: Base-Base interactions energy: -219.850 where: short stacking energy: -99.774 Base-Backbone interact. energy: 1.934 local terms energy: -142.365245 where: bonds (distance) C4'-P energy: -31.229 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -25.992 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -396.683750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.683750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.718138 (E_RNA) where: Base-Base interactions energy: -272.874 where: short stacking energy: -122.866 Base-Backbone interact. energy: -0.406 local terms energy: -123.438607 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -37.592 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: 7 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -324.741421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.741421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.356630 (E_RNA) where: Base-Base interactions energy: -207.123 where: short stacking energy: -97.573 Base-Backbone interact. energy: -0.265 local terms energy: -117.968390 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -19.117 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -30.542 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -295.989891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.989891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.059402 (E_RNA) where: Base-Base interactions energy: -177.762 where: short stacking energy: -84.068 Base-Backbone interact. energy: -0.721 local terms energy: -117.576363 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -21.208 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: 81 Temperature: 1.350000 Total energy: -313.428232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.428232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.844160 (E_RNA) where: Base-Base interactions energy: -196.585 where: short stacking energy: -83.801 Base-Backbone interact. energy: -0.094 local terms energy: -117.164785 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -19.471 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -515.217135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.217135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.539314 (E_RNA) where: Base-Base interactions energy: -371.043 where: short stacking energy: -141.883 Base-Backbone interact. energy: 0.087 local terms energy: -144.583323 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -43.294 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -482.686908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.686908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.329756 (E_RNA) where: Base-Base interactions energy: -328.203 where: short stacking energy: -149.286 Base-Backbone interact. energy: -0.726 local terms energy: -154.400261 where: bonds (distance) C4'-P energy: -30.099 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -44.131 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -469.835186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.835186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.085123 (E_RNA) where: Base-Base interactions energy: -321.315 where: short stacking energy: -147.453 Base-Backbone interact. energy: -0.566 local terms energy: -148.203814 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -40.349 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -452.314335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.314335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.989286 (E_RNA) where: Base-Base interactions energy: -308.490 where: short stacking energy: -135.906 Base-Backbone interact. energy: 0.769 local terms energy: -145.268016 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -31.166 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -43.465 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -442.769055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.769055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.146479 (E_RNA) where: Base-Base interactions energy: -304.708 where: short stacking energy: -144.833 Base-Backbone interact. energy: -1.352 local terms energy: -137.086823 where: bonds (distance) C4'-P energy: -18.266 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -39.485 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -368.500187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.500187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.592215 (E_RNA) where: Base-Base interactions energy: -247.268 where: short stacking energy: -113.573 Base-Backbone interact. energy: -0.145 local terms energy: -121.179746 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -27.922 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: 5 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -411.812573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.812573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.851656 (E_RNA) where: Base-Base interactions energy: -283.732 where: short stacking energy: -112.753 Base-Backbone interact. energy: -0.473 local terms energy: -127.646427 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -27.803 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: 82 Temperature: 1.250000 Total energy: -343.387319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.387319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.757249 (E_RNA) where: Base-Base interactions energy: -214.313 where: short stacking energy: -94.182 Base-Backbone interact. energy: 0.658 local terms energy: -130.101611 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -21.844 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: 2 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -325.122004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.122004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.394885 (E_RNA) where: Base-Base interactions energy: -221.827 where: short stacking energy: -95.383 Base-Backbone interact. energy: -0.076 local terms energy: -103.492202 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -5.333 tors. eta vs tors. theta energy: -24.035 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -300.457391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.457391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.714185 (E_RNA) where: Base-Base interactions energy: -184.741 where: short stacking energy: -81.477 Base-Backbone interact. energy: -1.095 local terms energy: -114.877951 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -20.081 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -519.320640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.320640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.713858 (E_RNA) where: Base-Base interactions energy: -366.001 where: short stacking energy: -132.976 Base-Backbone interact. energy: 0.649 local terms energy: -154.362158 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -43.289 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -482.577137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.577137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.063476 (E_RNA) where: Base-Base interactions energy: -338.166 where: short stacking energy: -136.427 Base-Backbone interact. energy: -0.271 local terms energy: -144.627237 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -36.525 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -465.740461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.740461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.992224 (E_RNA) where: Base-Base interactions energy: -315.999 where: short stacking energy: -125.482 Base-Backbone interact. energy: 0.004 local terms energy: -149.996867 where: bonds (distance) C4'-P energy: -31.140 bonds (distance) P-C4' energy: -33.125 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -30.842 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: 83 Temperature: 1.050000 Total energy: -428.865212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.865212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.217816 (E_RNA) where: Base-Base interactions energy: -282.993 where: short stacking energy: -135.965 Base-Backbone interact. energy: -0.025 local terms energy: -146.199095 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -40.227 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -429.504175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.504175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.882935 (E_RNA) where: Base-Base interactions energy: -306.123 where: short stacking energy: -130.019 Base-Backbone interact. energy: -0.571 local terms energy: -123.188335 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -7.415 tors. eta vs tors. theta energy: -37.681 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: 83 Temperature: 1.150000 Total energy: -435.695303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.695303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.494039 (E_RNA) where: Base-Base interactions energy: -301.604 where: short stacking energy: -126.558 Base-Backbone interact. energy: 3.309 local terms energy: -138.198508 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -31.855 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -384.052046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.052046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.267628 (E_RNA) where: Base-Base interactions energy: -266.062 where: short stacking energy: -110.874 Base-Backbone interact. energy: 0.295 local terms energy: -118.501028 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -29.378 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: 2 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -365.459130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.459130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.568525 (E_RNA) where: Base-Base interactions energy: -236.192 where: short stacking energy: -115.430 Base-Backbone interact. energy: -1.599 local terms energy: -127.777508 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -28.151 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: 83 Temperature: 1.300000 Total energy: -319.215349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.215349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.406386 (E_RNA) where: Base-Base interactions energy: -212.003 where: short stacking energy: -93.691 Base-Backbone interact. energy: 0.509 local terms energy: -107.912821 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -20.831 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: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -298.101293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.101293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.378582 (E_RNA) where: Base-Base interactions energy: -188.812 where: short stacking energy: -86.102 Base-Backbone interact. energy: -0.789 local terms energy: -108.777097 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -32.926 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -12.932 tors. eta vs tors. theta energy: -14.993 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -521.461603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.461603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.851316 (E_RNA) where: Base-Base interactions energy: -365.164 where: short stacking energy: -138.359 Base-Backbone interact. energy: -1.064 local terms energy: -155.623038 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -32.984 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -40.692 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -467.385148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.385148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.421326 (E_RNA) where: Base-Base interactions energy: -310.676 where: short stacking energy: -130.190 Base-Backbone interact. energy: -1.206 local terms energy: -155.539909 where: bonds (distance) C4'-P energy: -33.339 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -37.710 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -481.309202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.309202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.919001 (E_RNA) where: Base-Base interactions energy: -332.138 where: short stacking energy: -129.705 Base-Backbone interact. energy: -0.836 local terms energy: -148.944739 where: bonds (distance) C4'-P energy: -29.947 bonds (distance) P-C4' energy: -33.617 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -31.664 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -456.241528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.241528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.321167 (E_RNA) where: Base-Base interactions energy: -295.457 where: short stacking energy: -127.956 Base-Backbone interact. energy: -0.540 local terms energy: -160.323799 where: bonds (distance) C4'-P energy: -30.108 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -30.138 tors. eta vs tors. theta energy: -40.885 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: 5 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -449.034913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.034913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.069336 (E_RNA) where: Base-Base interactions energy: -302.292 where: short stacking energy: -141.563 Base-Backbone interact. energy: -0.111 local terms energy: -146.666509 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -35.065 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: 84 Temperature: 1.150000 Total energy: -423.403086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.403086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.425428 (E_RNA) where: Base-Base interactions energy: -290.692 where: short stacking energy: -128.161 Base-Backbone interact. energy: -0.015 local terms energy: -132.718628 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -39.954 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: 2 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -366.399577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.399577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.850759 (E_RNA) where: Base-Base interactions energy: -229.743 where: short stacking energy: -111.343 Base-Backbone interact. energy: -0.274 local terms energy: -136.834021 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -24.957 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -366.060102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.060102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.091080 (E_RNA) where: Base-Base interactions energy: -243.742 where: short stacking energy: -101.225 Base-Backbone interact. energy: -0.394 local terms energy: -121.955478 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -25.918 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: 7 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -321.829071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.829071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.240124 (E_RNA) where: Base-Base interactions energy: -200.116 where: short stacking energy: -81.161 Base-Backbone interact. energy: 0.735 local terms energy: -122.859467 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -17.984 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -332.999502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.999502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.306309 (E_RNA) where: Base-Base interactions energy: -214.023 where: short stacking energy: -98.551 Base-Backbone interact. energy: 0.468 local terms energy: -119.751648 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -24.497 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -518.862933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.862933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.456296 (E_RNA) where: Base-Base interactions energy: -354.436 where: short stacking energy: -138.622 Base-Backbone interact. energy: -1.421 local terms energy: -163.599881 where: bonds (distance) C4'-P energy: -34.251 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -34.886 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -39.837 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -466.801537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.801537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.224917 (E_RNA) where: Base-Base interactions energy: -320.097 where: short stacking energy: -132.575 Base-Backbone interact. energy: -1.260 local terms energy: -145.867321 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -37.938 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: 3, replica: 10 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -462.629254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.629254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.023980 (E_RNA) where: Base-Base interactions energy: -318.238 where: short stacking energy: -142.293 Base-Backbone interact. energy: 0.290 local terms energy: -145.076173 where: bonds (distance) C4'-P energy: -29.892 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -41.348 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -441.585868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.585868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.943622 (E_RNA) where: Base-Base interactions energy: -303.411 where: short stacking energy: -129.564 Base-Backbone interact. energy: 0.033 local terms energy: -138.565367 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -31.316 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -426.367590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.367590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.817835 (E_RNA) where: Base-Base interactions energy: -287.096 where: short stacking energy: -127.350 Base-Backbone interact. energy: -0.086 local terms energy: -139.636124 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -37.384 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -357.443360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.443360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.574650 (E_RNA) where: Base-Base interactions energy: -227.266 where: short stacking energy: -106.297 Base-Backbone interact. energy: -0.236 local terms energy: -130.072688 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -28.699 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: 3 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -382.848917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.848917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.896523 (E_RNA) where: Base-Base interactions energy: -252.780 where: short stacking energy: -104.005 Base-Backbone interact. energy: -0.195 local terms energy: -129.921238 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -31.989 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -348.334725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.334725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.524933 (E_RNA) where: Base-Base interactions energy: -237.570 where: short stacking energy: -100.659 Base-Backbone interact. energy: 0.742 local terms energy: -111.696779 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -22.280 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: 8 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -346.356870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.356870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.414848 (E_RNA) where: Base-Base interactions energy: -232.558 where: short stacking energy: -99.045 Base-Backbone interact. energy: -0.330 local terms energy: -113.526656 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -23.982 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: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -302.971044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.971044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.187779 (E_RNA) where: Base-Base interactions energy: -200.060 where: short stacking energy: -85.692 Base-Backbone interact. energy: 1.183 local terms energy: -104.311064 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -17.240 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -18.245 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: 86 Temperature: 0.900000 Total energy: -525.008051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.008051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.164975 (E_RNA) where: Base-Base interactions energy: -360.266 where: short stacking energy: -135.353 Base-Backbone interact. energy: -0.242 local terms energy: -164.656929 where: bonds (distance) C4'-P energy: -33.895 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -40.660 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: 1 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -495.169818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.169818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.681073 (E_RNA) where: Base-Base interactions energy: -334.166 where: short stacking energy: -147.128 Base-Backbone interact. energy: -0.356 local terms energy: -161.159252 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -36.770 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -51.464 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -457.809239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.809239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.199959 (E_RNA) where: Base-Base interactions energy: -305.508 where: short stacking energy: -136.841 Base-Backbone interact. energy: -0.186 local terms energy: -152.506117 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -32.530 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -40.649 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: 4, replica: 5 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -450.104244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.104244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.498204 (E_RNA) where: Base-Base interactions energy: -304.138 where: short stacking energy: -136.937 Base-Backbone interact. energy: -0.178 local terms energy: -146.182137 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -41.665 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -433.685392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.685392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.778864 (E_RNA) where: Base-Base interactions energy: -275.787 where: short stacking energy: -123.942 Base-Backbone interact. energy: -0.401 local terms energy: -157.590537 where: bonds (distance) C4'-P energy: -36.987 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -34.407 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -344.904476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.904476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.915960 (E_RNA) where: Base-Base interactions energy: -218.165 where: short stacking energy: -96.827 Base-Backbone interact. energy: 0.238 local terms energy: -126.988601 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -26.024 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: 86 Temperature: 1.200000 Total energy: -413.065757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.065757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.609219 (E_RNA) where: Base-Base interactions energy: -288.356 where: short stacking energy: -126.467 Base-Backbone interact. energy: -0.415 local terms energy: -124.838391 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -19.930 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -34.707 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -334.882414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.882414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.009437 (E_RNA) where: Base-Base interactions energy: -225.624 where: short stacking energy: -109.002 Base-Backbone interact. energy: -0.529 local terms energy: -108.856890 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -21.909 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -26.657 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -305.990296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.990296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.670975 (E_RNA) where: Base-Base interactions energy: -204.356 where: short stacking energy: -80.468 Base-Backbone interact. energy: 0.717 local terms energy: -103.032632 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -14.077 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -302.710815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.710815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.318371 (E_RNA) where: Base-Base interactions energy: -193.635 where: short stacking energy: -82.686 Base-Backbone interact. energy: -1.154 local terms energy: -108.529505 where: bonds (distance) C4'-P energy: -30.580 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -14.539 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -523.447437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.447437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.497191 (E_RNA) where: Base-Base interactions energy: -365.663 where: short stacking energy: -129.437 Base-Backbone interact. energy: -1.131 local terms energy: -156.703192 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -35.740 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -40.308 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -495.696119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.696119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.780644 (E_RNA) where: Base-Base interactions energy: -343.324 where: short stacking energy: -146.878 Base-Backbone interact. energy: 0.310 local terms energy: -152.767597 where: bonds (distance) C4'-P energy: -29.616 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -46.562 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: 87 Temperature: 1.000000 Total energy: -470.198262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.198262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.225217 (E_RNA) where: Base-Base interactions energy: -321.063 where: short stacking energy: -141.301 Base-Backbone interact. energy: -0.142 local terms energy: -149.020046 where: bonds (distance) C4'-P energy: -34.065 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -37.708 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: 5 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -453.529633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.529633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.889355 (E_RNA) where: Base-Base interactions energy: -308.322 where: short stacking energy: -124.549 Base-Backbone interact. energy: -0.713 local terms energy: -144.854276 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -34.707 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -38.280 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -440.286586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.286586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.401986 (E_RNA) where: Base-Base interactions energy: -297.564 where: short stacking energy: -135.018 Base-Backbone interact. energy: -0.135 local terms energy: -142.703188 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -38.955 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: 6, replica: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -400.426048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.426048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.426048 (E_RNA) where: Base-Base interactions energy: -264.500 where: short stacking energy: -98.243 Base-Backbone interact. energy: -0.364 local terms energy: -135.562441 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -28.439 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: 87 Temperature: 1.200000 Total energy: -345.826342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.826342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.900247 (E_RNA) where: Base-Base interactions energy: -217.226 where: short stacking energy: -105.154 Base-Backbone interact. energy: -0.417 local terms energy: -128.257138 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -26.554 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: 7 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -317.429924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.429924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.938284 (E_RNA) where: Base-Base interactions energy: -199.554 where: short stacking energy: -94.993 Base-Backbone interact. energy: -0.204 local terms energy: -118.180019 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -19.447 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -296.671433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.671433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.712307 (E_RNA) where: Base-Base interactions energy: -200.318 where: short stacking energy: -79.025 Base-Backbone interact. energy: -0.665 local terms energy: -95.729755 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -21.312 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -16.073 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: 9 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -302.033489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.033489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.083515 (E_RNA) where: Base-Base interactions energy: -190.845 where: short stacking energy: -90.287 Base-Backbone interact. energy: 0.639 local terms energy: -111.878234 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -17.642 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -22.216 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -523.977444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.977444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.356046 (E_RNA) where: Base-Base interactions energy: -366.123 where: short stacking energy: -138.042 Base-Backbone interact. energy: -0.485 local terms energy: -157.747988 where: bonds (distance) C4'-P energy: -32.875 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -40.721 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -494.098913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.098913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.252459 (E_RNA) where: Base-Base interactions energy: -336.523 where: short stacking energy: -132.555 Base-Backbone interact. energy: -0.315 local terms energy: -157.414852 where: bonds (distance) C4'-P energy: -34.105 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -45.300 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: 5 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -466.300639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.300639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.539842 (E_RNA) where: Base-Base interactions energy: -316.165 where: short stacking energy: -148.970 Base-Backbone interact. energy: -0.134 local terms energy: -150.240968 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -32.649 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -38.106 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -442.489996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.489996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.919342 (E_RNA) where: Base-Base interactions energy: -294.001 where: short stacking energy: -130.002 Base-Backbone interact. energy: -2.356 local terms energy: -146.562357 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -37.650 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -452.487952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.487952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.751283 (E_RNA) where: Base-Base interactions energy: -306.100 where: short stacking energy: -130.569 Base-Backbone interact. energy: 0.059 local terms energy: -146.710452 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -35.400 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -411.297877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.297877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.644987 (E_RNA) where: Base-Base interactions energy: -272.134 where: short stacking energy: -102.821 Base-Backbone interact. energy: -1.065 local terms energy: -138.445646 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -29.097 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -350.419140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.419140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.491419 (E_RNA) where: Base-Base interactions energy: -220.172 where: short stacking energy: -92.881 Base-Backbone interact. energy: -0.376 local terms energy: -129.943243 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -31.275 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: 7 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -321.161109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.161109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.327416 (E_RNA) where: Base-Base interactions energy: -197.071 where: short stacking energy: -85.866 Base-Backbone interact. energy: -0.396 local terms energy: -123.860831 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -17.320 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: 88 Temperature: 1.300000 Total energy: -315.769198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.769198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.377688 (E_RNA) where: Base-Base interactions energy: -200.460 where: short stacking energy: -97.040 Base-Backbone interact. energy: -0.261 local terms energy: -115.656602 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -7.241 tors. eta vs tors. theta energy: -21.553 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -296.214397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.214397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.287468 (E_RNA) where: Base-Base interactions energy: -192.005 where: short stacking energy: -91.575 Base-Backbone interact. energy: -0.299 local terms energy: -103.983991 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -19.200 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -527.875909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.875909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.016903 (E_RNA) where: Base-Base interactions energy: -367.264 where: short stacking energy: -134.066 Base-Backbone interact. energy: -0.903 local terms energy: -159.849970 where: bonds (distance) C4'-P energy: -33.633 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -41.616 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -495.608503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.608503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.114163 (E_RNA) where: Base-Base interactions energy: -333.876 where: short stacking energy: -129.960 Base-Backbone interact. energy: -1.362 local terms energy: -160.876034 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -44.064 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: 89 Temperature: 1.000000 Total energy: -444.533020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.533020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.831238 (E_RNA) where: Base-Base interactions energy: -291.844 where: short stacking energy: -130.754 Base-Backbone interact. energy: -0.102 local terms energy: -152.885539 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -41.802 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -446.277693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.277693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.672597 (E_RNA) where: Base-Base interactions energy: -299.266 where: short stacking energy: -124.376 Base-Backbone interact. energy: -0.357 local terms energy: -147.049871 where: bonds (distance) C4'-P energy: -29.615 bonds (distance) P-C4' energy: -32.694 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -33.195 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -420.128073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.128073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.195579 (E_RNA) where: Base-Base interactions energy: -284.400 where: short stacking energy: -116.625 Base-Backbone interact. energy: -0.440 local terms energy: -135.354947 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -38.417 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: 3 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -430.007096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.007096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.175512 (E_RNA) where: Base-Base interactions energy: -291.576 where: short stacking energy: -120.374 Base-Backbone interact. energy: -0.295 local terms energy: -138.305363 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -35.349 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: 7, replica: 2 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -335.861375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.861375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.962711 (E_RNA) where: Base-Base interactions energy: -216.264 where: short stacking energy: -93.166 Base-Backbone interact. energy: -0.106 local terms energy: -119.592424 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -8.576 tors. eta vs tors. theta energy: -26.927 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -336.153624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.153624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.303089 (E_RNA) where: Base-Base interactions energy: -211.469 where: short stacking energy: -96.653 Base-Backbone interact. energy: -0.863 local terms energy: -123.971224 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -26.566 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: 7 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -303.256408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.256408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.803122 (E_RNA) where: Base-Base interactions energy: -197.028 where: short stacking energy: -80.776 Base-Backbone interact. energy: -0.805 local terms energy: -105.969450 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -15.280 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: 10, replica: 8 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -294.486172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.486172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.789788 (E_RNA) where: Base-Base interactions energy: -182.271 where: short stacking energy: -87.925 Base-Backbone interact. energy: 0.710 local terms energy: -113.229406 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -24.119 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -522.848953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.848953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.010822 (E_RNA) where: Base-Base interactions energy: -366.730 where: short stacking energy: -133.873 Base-Backbone interact. energy: -0.663 local terms energy: -156.617364 where: bonds (distance) C4'-P energy: -31.643 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -38.787 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -505.461005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.461005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.981694 (E_RNA) where: Base-Base interactions energy: -347.286 where: short stacking energy: -133.382 Base-Backbone interact. energy: -0.057 local terms energy: -158.638717 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -43.290 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: 3, replica: 10 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -463.869457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.869457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.298971 (E_RNA) where: Base-Base interactions energy: -316.681 where: short stacking energy: -139.063 Base-Backbone interact. energy: -0.466 local terms energy: -147.151828 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -37.506 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -444.103941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.103941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.201387 (E_RNA) where: Base-Base interactions energy: -292.110 where: short stacking energy: -123.282 Base-Backbone interact. energy: -0.230 local terms energy: -151.861779 where: bonds (distance) C4'-P energy: -33.148 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -38.439 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -429.201563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.201563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.201563 (E_RNA) where: Base-Base interactions energy: -283.105 where: short stacking energy: -117.248 Base-Backbone interact. energy: -0.421 local terms energy: -145.676311 where: bonds (distance) C4'-P energy: -32.519 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -37.962 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -420.185285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.185285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.369006 (E_RNA) where: Base-Base interactions energy: -285.341 where: short stacking energy: -128.716 Base-Backbone interact. energy: -0.200 local terms energy: -134.828481 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -34.956 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -26.765 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -333.433289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.433289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.857646 (E_RNA) where: Base-Base interactions energy: -215.344 where: short stacking energy: -99.187 Base-Backbone interact. energy: 0.182 local terms energy: -118.696297 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -23.828 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: 8, replica: 2 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -357.753829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.753829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.986062 (E_RNA) where: Base-Base interactions energy: -228.490 where: short stacking energy: -103.456 Base-Backbone interact. energy: 2.404 local terms energy: -131.899763 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -27.602 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: 8 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -327.651262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.651262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.702657 (E_RNA) where: Base-Base interactions energy: -205.284 where: short stacking energy: -91.821 Base-Backbone interact. energy: -0.648 local terms energy: -121.770269 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -23.348 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -303.445521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.445521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.479689 (E_RNA) where: Base-Base interactions energy: -185.590 where: short stacking energy: -88.383 Base-Backbone interact. energy: -0.109 local terms energy: -117.780086 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -21.556 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: 6 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -529.733628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.733628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.172591 (E_RNA) where: Base-Base interactions energy: -367.833 where: short stacking energy: -135.950 Base-Backbone interact. energy: -0.831 local terms energy: -161.508975 where: bonds (distance) C4'-P energy: -35.666 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -42.427 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: 2, replica: 1 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -500.200862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.200862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.338945 (E_RNA) where: Base-Base interactions energy: -345.137 where: short stacking energy: -155.792 Base-Backbone interact. energy: -0.085 local terms energy: -155.117289 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -32.198 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -44.801 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -448.195331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.195331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.459687 (E_RNA) where: Base-Base interactions energy: -303.025 where: short stacking energy: -119.393 Base-Backbone interact. energy: 1.186 local terms energy: -146.621014 where: bonds (distance) C4'-P energy: -29.052 bonds (distance) P-C4' energy: -30.715 flat angles C4'-P-C4' energy: -36.679 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -29.385 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -446.723595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.723595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.373536 (E_RNA) where: Base-Base interactions energy: -298.743 where: short stacking energy: -128.640 Base-Backbone interact. energy: -0.243 local terms energy: -148.387431 where: bonds (distance) C4'-P energy: -32.821 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -38.140 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: 5, replica: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -434.877833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.877833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.224652 (E_RNA) where: Base-Base interactions energy: -294.709 where: short stacking energy: -121.936 Base-Backbone interact. energy: -0.369 local terms energy: -140.145865 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -32.776 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -38.736 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -437.187277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.187277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.523118 (E_RNA) where: Base-Base interactions energy: -292.934 where: short stacking energy: -131.438 Base-Backbone interact. energy: -0.229 local terms energy: -144.359217 where: bonds (distance) C4'-P energy: -31.132 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -37.266 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: 9 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -316.486402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.486402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.557412 (E_RNA) where: Base-Base interactions energy: -208.569 where: short stacking energy: -85.331 Base-Backbone interact. energy: -0.850 local terms energy: -107.138421 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -20.876 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -14.322 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -311.266494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.266494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.266494 (E_RNA) where: Base-Base interactions energy: -199.256 where: short stacking energy: -88.405 Base-Backbone interact. energy: 0.027 local terms energy: -112.037577 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -20.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -322.442172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.442172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.840799 (E_RNA) where: Base-Base interactions energy: -201.293 where: short stacking energy: -95.540 Base-Backbone interact. energy: -0.393 local terms energy: -121.154347 where: bonds (distance) C4'-P energy: -30.999 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -22.502 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -306.946380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.946380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.197106 (E_RNA) where: Base-Base interactions energy: -198.180 where: short stacking energy: -88.969 Base-Backbone interact. energy: 0.177 local terms energy: -109.194932 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -24.058 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -22.297 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: 92 Temperature: 0.900000 Total energy: -518.810336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.810336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.400081 (E_RNA) where: Base-Base interactions energy: -362.961 where: short stacking energy: -125.204 Base-Backbone interact. energy: -0.966 local terms energy: -155.473335 where: bonds (distance) C4'-P energy: -33.344 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -43.343 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: 2, replica: 1 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -480.101665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.101665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.539950 (E_RNA) where: Base-Base interactions energy: -325.675 where: short stacking energy: -145.238 Base-Backbone interact. energy: -0.671 local terms energy: -154.193668 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -41.381 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -472.407153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.407153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.724719 (E_RNA) where: Base-Base interactions energy: -328.739 where: short stacking energy: -139.228 Base-Backbone interact. energy: -0.096 local terms energy: -143.889634 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -37.948 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: 92 Temperature: 1.050000 Total energy: -459.056193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.056193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.312102 (E_RNA) where: Base-Base interactions energy: -306.092 where: short stacking energy: -134.091 Base-Backbone interact. energy: -0.196 local terms energy: -153.023734 where: bonds (distance) C4'-P energy: -31.646 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -35.760 flat angles P-C4'-P energy: -26.839 tors. eta vs tors. theta energy: -33.869 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -442.092529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.092529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.861558 (E_RNA) where: Base-Base interactions energy: -308.943 where: short stacking energy: -129.994 Base-Backbone interact. energy: -0.418 local terms energy: -133.500137 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -36.187 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -427.981628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.981628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.167371 (E_RNA) where: Base-Base interactions energy: -296.227 where: short stacking energy: -120.227 Base-Backbone interact. energy: -0.425 local terms energy: -131.515684 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -36.228 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: 9 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -338.406665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.406665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.864436 (E_RNA) where: Base-Base interactions energy: -210.721 where: short stacking energy: -92.153 Base-Backbone interact. energy: -0.379 local terms energy: -127.765175 where: bonds (distance) C4'-P energy: -31.675 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -22.791 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: 92 Temperature: 1.250000 Total energy: -347.354226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.354226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.631040 (E_RNA) where: Base-Base interactions energy: -235.294 where: short stacking energy: -105.512 Base-Backbone interact. energy: 0.430 local terms energy: -112.767866 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -18.987 flat angles C4'-P-C4' energy: -23.911 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -25.217 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -310.213432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.213432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.242556 (E_RNA) where: Base-Base interactions energy: -192.858 where: short stacking energy: -91.770 Base-Backbone interact. energy: 0.663 local terms energy: -118.047195 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -14.611 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: 10, replica: 8 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -285.156954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.156954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.289720 (E_RNA) where: Base-Base interactions energy: -176.127 where: short stacking energy: -78.831 Base-Backbone interact. energy: 2.401 local terms energy: -111.564022 where: bonds (distance) C4'-P energy: -31.245 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -13.162 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -516.872463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.872463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.392994 (E_RNA) where: Base-Base interactions energy: -364.456 where: short stacking energy: -140.462 Base-Backbone interact. energy: -1.620 local terms energy: -151.316671 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -40.014 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -471.673653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.673653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.839436 (E_RNA) where: Base-Base interactions energy: -319.202 where: short stacking energy: -147.776 Base-Backbone interact. energy: -0.642 local terms energy: -151.995907 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -42.680 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: 5 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -465.261804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.261804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.883703 (E_RNA) where: Base-Base interactions energy: -316.144 where: short stacking energy: -146.761 Base-Backbone interact. energy: -0.081 local terms energy: -149.659204 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -41.053 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -450.231756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.231756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.343665 (E_RNA) where: Base-Base interactions energy: -304.991 where: short stacking energy: -119.595 Base-Backbone interact. energy: -0.259 local terms energy: -145.093651 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -33.261 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -33.081 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: 10 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -446.005556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.005556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.699437 (E_RNA) where: Base-Base interactions energy: -300.639 where: short stacking energy: -125.141 Base-Backbone interact. energy: -0.173 local terms energy: -145.887382 where: bonds (distance) C4'-P energy: -30.760 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -35.801 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -33.655 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -447.532580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.532580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.203279 (E_RNA) where: Base-Base interactions energy: -302.939 where: short stacking energy: -127.239 Base-Backbone interact. energy: -0.093 local terms energy: -145.171616 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -39.741 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -329.660136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.660136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.146321 (E_RNA) where: Base-Base interactions energy: -211.379 where: short stacking energy: -92.892 Base-Backbone interact. energy: -0.458 local terms energy: -118.309483 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -25.193 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -359.088178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.088178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.213152 (E_RNA) where: Base-Base interactions energy: -233.301 where: short stacking energy: -107.154 Base-Backbone interact. energy: 4.773 local terms energy: -130.685047 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -27.745 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -305.294745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.294745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.435567 (E_RNA) where: Base-Base interactions energy: -192.704 where: short stacking energy: -89.188 Base-Backbone interact. energy: -0.044 local terms energy: -112.688137 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -22.871 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -283.313347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.313347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.623501 (E_RNA) where: Base-Base interactions energy: -175.702 where: short stacking energy: -84.346 Base-Backbone interact. energy: -1.069 local terms energy: -106.852021 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -18.437 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -17.604 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -515.363583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.363583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.622350 (E_RNA) where: Base-Base interactions energy: -358.329 where: short stacking energy: -137.008 Base-Backbone interact. energy: -1.419 local terms energy: -155.874428 where: bonds (distance) C4'-P energy: -33.599 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -37.375 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: 1 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -477.911158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.911158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.280563 (E_RNA) where: Base-Base interactions energy: -324.951 where: short stacking energy: -142.894 Base-Backbone interact. energy: -0.615 local terms energy: -152.714198 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -35.056 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -43.919 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -457.180108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.180108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.735880 (E_RNA) where: Base-Base interactions energy: -306.585 where: short stacking energy: -141.328 Base-Backbone interact. energy: 0.367 local terms energy: -151.517432 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -37.292 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -42.872 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: 4, replica: 3 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -449.518739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.518739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.760422 (E_RNA) where: Base-Base interactions energy: -322.874 where: short stacking energy: -126.051 Base-Backbone interact. energy: -0.718 local terms energy: -126.168187 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -29.125 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -438.923425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.923425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.160999 (E_RNA) where: Base-Base interactions energy: -287.154 where: short stacking energy: -122.408 Base-Backbone interact. energy: -1.326 local terms energy: -150.680685 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -38.078 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: 10 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -419.488596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.488596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.871643 (E_RNA) where: Base-Base interactions energy: -281.799 where: short stacking energy: -116.111 Base-Backbone interact. energy: -0.420 local terms energy: -137.652354 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -37.934 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: 9 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -355.452411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.452411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.861573 (E_RNA) where: Base-Base interactions energy: -237.435 where: short stacking energy: -95.931 Base-Backbone interact. energy: -0.243 local terms energy: -118.183611 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: -27.145 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: 94 Temperature: 1.250000 Total energy: -343.277236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.277236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.634918 (E_RNA) where: Base-Base interactions energy: -225.336 where: short stacking energy: -102.900 Base-Backbone interact. energy: -0.154 local terms energy: -118.145078 where: bonds (distance) C4'-P energy: -16.211 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -27.862 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: 8 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -330.872281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.872281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.957570 (E_RNA) where: Base-Base interactions energy: -208.216 where: short stacking energy: -92.771 Base-Backbone interact. energy: -0.370 local terms energy: -122.371166 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -23.364 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: 7 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -296.080917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.080917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.095371 (E_RNA) where: Base-Base interactions energy: -204.087 where: short stacking energy: -88.353 Base-Backbone interact. energy: 0.841 local terms energy: -92.849463 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -11.076 flat angles P-C4'-P energy: -11.137 tors. eta vs tors. theta energy: -16.197 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: 95 Temperature: 0.900000 Total energy: -524.959033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.959033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.066081 (E_RNA) where: Base-Base interactions energy: -387.642 where: short stacking energy: -143.220 Base-Backbone interact. energy: -0.299 local terms energy: -138.125064 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -20.120 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -42.481 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -479.333661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.333661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.684080 (E_RNA) where: Base-Base interactions energy: -328.131 where: short stacking energy: -130.256 Base-Backbone interact. energy: -0.220 local terms energy: -151.332623 where: bonds (distance) C4'-P energy: -30.901 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -38.164 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: 3, replica: 5 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -474.460897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.460897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.625021 (E_RNA) where: Base-Base interactions energy: -325.582 where: short stacking energy: -147.205 Base-Backbone interact. energy: -0.912 local terms energy: -148.130748 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -44.580 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -454.122022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.122022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.750538 (E_RNA) where: Base-Base interactions energy: -311.131 where: short stacking energy: -140.533 Base-Backbone interact. energy: -0.227 local terms energy: -143.392822 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -39.753 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: 5, replica: 3 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -446.031626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.031626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.484393 (E_RNA) where: Base-Base interactions energy: -301.356 where: short stacking energy: -119.993 Base-Backbone interact. energy: 0.225 local terms energy: -145.352836 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -37.049 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: 6, replica: 10 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -400.834906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.834906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.479723 (E_RNA) where: Base-Base interactions energy: -263.580 where: short stacking energy: -115.452 Base-Backbone interact. energy: -0.121 local terms energy: -137.778751 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -40.522 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -331.884141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.884141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.100927 (E_RNA) where: Base-Base interactions energy: -205.083 where: short stacking energy: -98.945 Base-Backbone interact. energy: -0.562 local terms energy: -126.455780 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -15.983 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -321.440791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.440791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.657543 (E_RNA) where: Base-Base interactions energy: -202.479 where: short stacking energy: -86.886 Base-Backbone interact. energy: -0.473 local terms energy: -118.705370 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -18.662 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -289.659345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.659345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.152963 (E_RNA) where: Base-Base interactions energy: -179.394 where: short stacking energy: -78.188 Base-Backbone interact. energy: 1.426 local terms energy: -112.185188 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -11.405 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: 10, replica: 7 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -302.263629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.263629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.985117 (E_RNA) where: Base-Base interactions energy: -192.045 where: short stacking energy: -83.011 Base-Backbone interact. energy: 1.376 local terms energy: -112.316307 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -19.862 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: 6 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -532.824893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.824893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.100375 (E_RNA) where: Base-Base interactions energy: -379.115 where: short stacking energy: -137.784 Base-Backbone interact. energy: -2.009 local terms energy: -151.976020 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -35.354 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -40.636 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -470.037807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.037807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.289625 (E_RNA) where: Base-Base interactions energy: -309.718 where: short stacking energy: -140.229 Base-Backbone interact. energy: -0.083 local terms energy: -160.489068 where: bonds (distance) C4'-P energy: -31.597 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -27.182 tors. eta vs tors. theta energy: -43.746 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: 5 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -449.588571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.588571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.751993 (E_RNA) where: Base-Base interactions energy: -306.613 where: short stacking energy: -131.018 Base-Backbone interact. energy: -0.262 local terms energy: -142.876973 where: bonds (distance) C4'-P energy: -29.441 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -34.453 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -448.929314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.929314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.388781 (E_RNA) where: Base-Base interactions energy: -313.373 where: short stacking energy: -124.898 Base-Backbone interact. energy: -1.014 local terms energy: -135.001804 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -34.821 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -432.336839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.336839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.537158 (E_RNA) where: Base-Base interactions energy: -293.497 where: short stacking energy: -118.862 Base-Backbone interact. energy: -0.476 local terms energy: -138.563871 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -34.461 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -431.437075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.437075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.737118 (E_RNA) where: Base-Base interactions energy: -294.673 where: short stacking energy: -129.355 Base-Backbone interact. energy: -0.109 local terms energy: -136.955903 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -35.782 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -35.795 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: 2 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -332.947586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.947586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.187441 (E_RNA) where: Base-Base interactions energy: -232.536 where: short stacking energy: -106.057 Base-Backbone interact. energy: -0.649 local terms energy: -100.002894 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -21.272 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -351.790026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.790026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.176252 (E_RNA) where: Base-Base interactions energy: -228.193 where: short stacking energy: -104.669 Base-Backbone interact. energy: -0.154 local terms energy: -124.828836 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -27.119 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -302.830183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.830183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.892759 (E_RNA) where: Base-Base interactions energy: -188.754 where: short stacking energy: -91.505 Base-Backbone interact. energy: -0.087 local terms energy: -114.052075 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -22.434 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -298.499190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.499190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.830864 (E_RNA) where: Base-Base interactions energy: -189.080 where: short stacking energy: -83.543 Base-Backbone interact. energy: 1.390 local terms energy: -111.140362 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -15.669 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -526.645198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.645198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.935403 (E_RNA) where: Base-Base interactions energy: -367.003 where: short stacking energy: -136.507 Base-Backbone interact. energy: -0.931 local terms energy: -159.001928 where: bonds (distance) C4'-P energy: -33.066 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -39.822 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -459.479131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.479131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.933181 (E_RNA) where: Base-Base interactions energy: -303.817 where: short stacking energy: -127.854 Base-Backbone interact. energy: -0.064 local terms energy: -156.051371 where: bonds (distance) C4'-P energy: -30.506 bonds (distance) P-C4' energy: -33.853 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -38.950 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -463.743029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.743029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.111541 (E_RNA) where: Base-Base interactions energy: -312.520 where: short stacking energy: -128.807 Base-Backbone interact. energy: -0.057 local terms energy: -151.534305 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -34.020 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -37.380 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: 4, replica: 10 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -454.305818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.305818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.429152 (E_RNA) where: Base-Base interactions energy: -308.497 where: short stacking energy: -134.467 Base-Backbone interact. energy: 1.818 local terms energy: -148.750504 where: bonds (distance) C4'-P energy: -31.161 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -36.835 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -426.302913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.302913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.511238 (E_RNA) where: Base-Base interactions energy: -295.607 where: short stacking energy: -129.968 Base-Backbone interact. energy: -1.201 local terms energy: -129.703770 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -31.511 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: 97 Temperature: 1.150000 Total energy: -420.111784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.111784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.194107 (E_RNA) where: Base-Base interactions energy: -279.500 where: short stacking energy: -121.794 Base-Backbone interact. energy: -1.233 local terms energy: -139.461411 where: bonds (distance) C4'-P energy: -30.583 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -30.734 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: 97 Temperature: 1.200000 Total energy: -323.909100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.909100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.964744 (E_RNA) where: Base-Base interactions energy: -193.813 where: short stacking energy: -86.393 Base-Backbone interact. energy: 0.852 local terms energy: -131.004044 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -27.419 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: 7 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -327.756407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.756407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.976759 (E_RNA) where: Base-Base interactions energy: -199.654 where: short stacking energy: -103.104 Base-Backbone interact. energy: -0.102 local terms energy: -128.220004 where: bonds (distance) C4'-P energy: -32.030 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -28.548 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: 9 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -317.911585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.911585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.051451 (E_RNA) where: Base-Base interactions energy: -190.226 where: short stacking energy: -85.190 Base-Backbone interact. energy: -0.333 local terms energy: -127.492607 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -31.642 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -23.974 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: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -298.356389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.356389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.863495 (E_RNA) where: Base-Base interactions energy: -199.514 where: short stacking energy: -89.329 Base-Backbone interact. energy: 1.395 local terms energy: -100.744824 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -17.748 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -517.636838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.636838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.474356 (E_RNA) where: Base-Base interactions energy: -356.267 where: short stacking energy: -138.130 Base-Backbone interact. energy: -0.506 local terms energy: -161.700671 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -33.551 flat angles C4'-P-C4' energy: -36.944 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -42.935 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -477.164263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.164263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.618124 (E_RNA) where: Base-Base interactions energy: -317.844 where: short stacking energy: -153.400 Base-Backbone interact. energy: -1.182 local terms energy: -158.592414 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -44.688 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -472.829819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.829819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.572961 (E_RNA) where: Base-Base interactions energy: -309.549 where: short stacking energy: -140.591 Base-Backbone interact. energy: -0.180 local terms energy: -163.844159 where: bonds (distance) C4'-P energy: -33.665 bonds (distance) P-C4' energy: -32.204 flat angles C4'-P-C4' energy: -38.203 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -36.439 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -451.029041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.029041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.431511 (E_RNA) where: Base-Base interactions energy: -302.727 where: short stacking energy: -125.453 Base-Backbone interact. energy: -0.688 local terms energy: -148.015800 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -34.461 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -32.419 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: 98 Temperature: 1.100000 Total energy: -451.303285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.303285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.794150 (E_RNA) where: Base-Base interactions energy: -309.420 where: short stacking energy: -133.225 Base-Backbone interact. energy: -0.136 local terms energy: -142.238026 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -33.578 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -31.355 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: 4 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -434.531736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.531736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.621734 (E_RNA) where: Base-Base interactions energy: -305.432 where: short stacking energy: -121.773 Base-Backbone interact. energy: -0.850 local terms energy: -128.339942 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -33.784 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: 7, replica: 7 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -343.827784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.827784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.962905 (E_RNA) where: Base-Base interactions energy: -214.760 where: short stacking energy: -98.794 Base-Backbone interact. energy: -0.881 local terms energy: -129.322176 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -27.342 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -320.169233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.169233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.104254 (E_RNA) where: Base-Base interactions energy: -197.759 where: short stacking energy: -91.782 Base-Backbone interact. energy: -0.461 local terms energy: -122.884015 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -21.121 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -345.854985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.854985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.275342 (E_RNA) where: Base-Base interactions energy: -213.870 where: short stacking energy: -96.969 Base-Backbone interact. energy: -0.265 local terms energy: -132.140961 where: bonds (distance) C4'-P energy: -33.040 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -23.390 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -286.973448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.973448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.008079 (E_RNA) where: Base-Base interactions energy: -168.193 where: short stacking energy: -68.868 Base-Backbone interact. energy: -0.263 local terms energy: -118.551957 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -24.403 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -18.475 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: 6 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -507.508990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.508990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.103281 (E_RNA) where: Base-Base interactions energy: -362.489 where: short stacking energy: -136.218 Base-Backbone interact. energy: -0.350 local terms energy: -145.263604 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -34.342 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -40.434 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: 2, replica: 5 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -469.440033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.440033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.568826 (E_RNA) where: Base-Base interactions energy: -321.746 where: short stacking energy: -137.296 Base-Backbone interact. energy: -0.556 local terms energy: -147.267041 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -41.615 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: 99 Temperature: 1.000000 Total energy: -464.946574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.946574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.010986 (E_RNA) where: Base-Base interactions energy: -306.904 where: short stacking energy: -147.177 Base-Backbone interact. energy: -0.970 local terms energy: -157.136843 where: bonds (distance) C4'-P energy: -32.073 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -42.229 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -452.284629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.284629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.362962 (E_RNA) where: Base-Base interactions energy: -295.504 where: short stacking energy: -126.547 Base-Backbone interact. energy: -0.132 local terms energy: -156.727101 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -38.445 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: 10 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -430.965911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.965911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.345768 (E_RNA) where: Base-Base interactions energy: -292.182 where: short stacking energy: -122.437 Base-Backbone interact. energy: -0.277 local terms energy: -138.887252 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -32.949 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -428.429813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.429813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.492964 (E_RNA) where: Base-Base interactions energy: -285.967 where: short stacking energy: -123.653 Base-Backbone interact. energy: -0.402 local terms energy: -142.124809 where: bonds (distance) C4'-P energy: -34.197 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -33.725 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -339.282912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.282912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.898205 (E_RNA) where: Base-Base interactions energy: -213.897 where: short stacking energy: -97.712 Base-Backbone interact. energy: 1.200 local terms energy: -127.200771 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -24.255 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: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -352.154737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.154737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.452571 (E_RNA) where: Base-Base interactions energy: -224.447 where: short stacking energy: -116.148 Base-Backbone interact. energy: -1.970 local terms energy: -126.036057 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -12.795 tors. eta vs tors. theta energy: -29.413 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: 2 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -304.177463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.177463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.618919 (E_RNA) where: Base-Base interactions energy: -192.431 where: short stacking energy: -93.955 Base-Backbone interact. energy: -0.154 local terms energy: -112.034730 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -19.572 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -312.167923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.167923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.215044 (E_RNA) where: Base-Base interactions energy: -187.738 where: short stacking energy: -92.811 Base-Backbone interact. energy: -0.119 local terms energy: -124.358579 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -12.417 tors. eta vs tors. theta energy: -27.436 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: 6 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -510.154039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.154039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.857638 (E_RNA) where: Base-Base interactions energy: -361.805 where: short stacking energy: -135.502 Base-Backbone interact. energy: -0.350 local terms energy: -148.702267 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -44.479 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -471.110067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.110067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.504889 (E_RNA) where: Base-Base interactions energy: -312.341 where: short stacking energy: -137.363 Base-Backbone interact. energy: -0.991 local terms energy: -158.172319 where: bonds (distance) C4'-P energy: -28.858 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -38.943 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: 3 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -467.819292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.819292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.330926 (E_RNA) where: Base-Base interactions energy: -319.855 where: short stacking energy: -140.920 Base-Backbone interact. energy: 0.424 local terms energy: -148.900191 where: bonds (distance) C4'-P energy: -30.356 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -39.093 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -448.348841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.348841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.386335 (E_RNA) where: Base-Base interactions energy: -303.170 where: short stacking energy: -125.114 Base-Backbone interact. energy: -0.550 local terms energy: -144.666287 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -36.294 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -35.141 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: 4 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -443.586037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.586037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.455819 (E_RNA) where: Base-Base interactions energy: -294.273 where: short stacking energy: -131.956 Base-Backbone interact. energy: -0.170 local terms energy: -150.012665 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -34.247 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -34.286 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -417.954111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.954111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.626918 (E_RNA) where: Base-Base interactions energy: -286.718 where: short stacking energy: -117.560 Base-Backbone interact. energy: -0.043 local terms energy: -131.866318 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -36.080 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: 7, replica: 7 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -314.226040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.226040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.274235 (E_RNA) where: Base-Base interactions energy: -188.938 where: short stacking energy: -83.977 Base-Backbone interact. energy: -0.872 local terms energy: -124.464542 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -23.069 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -319.597961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.597961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.806773 (E_RNA) where: Base-Base interactions energy: -201.189 where: short stacking energy: -92.809 Base-Backbone interact. energy: 0.582 local terms energy: -119.199892 where: bonds (distance) C4'-P energy: -29.614 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -21.202 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: 9, replica: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -328.735348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.735348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.783374 (E_RNA) where: Base-Base interactions energy: -202.674 where: short stacking energy: -88.983 Base-Backbone interact. energy: -0.273 local terms energy: -125.836468 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -32.035 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -20.059 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: 2 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -292.429204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.429204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.696174 (E_RNA) where: Base-Base interactions energy: -188.491 where: short stacking energy: -82.864 Base-Backbone interact. energy: -0.144 local terms energy: -104.060406 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -17.089 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -13.342 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -501.805727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.805727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.899403 (E_RNA) where: Base-Base interactions energy: -338.443 where: short stacking energy: -146.665 Base-Backbone interact. energy: 0.066 local terms energy: -163.522175 where: bonds (distance) C4'-P energy: -30.340 bonds (distance) P-C4' energy: -32.172 flat angles C4'-P-C4' energy: -36.725 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -37.551 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -461.444480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.444480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.855399 (E_RNA) where: Base-Base interactions energy: -305.842 where: short stacking energy: -137.469 Base-Backbone interact. energy: 1.221 local terms energy: -157.234329 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -35.478 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -42.307 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: 101 Temperature: 1.000000 Total energy: -461.573475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.573475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.108195 (E_RNA) where: Base-Base interactions energy: -320.424 where: short stacking energy: -138.055 Base-Backbone interact. energy: -0.763 local terms energy: -140.921083 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -31.467 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: 1 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -438.266109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.266109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.537931 (E_RNA) where: Base-Base interactions energy: -293.877 where: short stacking energy: -119.444 Base-Backbone interact. energy: -0.015 local terms energy: -144.646456 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -40.649 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -421.159185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.159185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.285446 (E_RNA) where: Base-Base interactions energy: -283.399 where: short stacking energy: -123.573 Base-Backbone interact. energy: -0.167 local terms energy: -137.719088 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -32.527 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -381.784215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.784215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.882254 (E_RNA) where: Base-Base interactions energy: -252.928 where: short stacking energy: -106.075 Base-Backbone interact. energy: -0.259 local terms energy: -128.694558 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -27.456 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: 7 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -328.419466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.419466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.182361 (E_RNA) where: Base-Base interactions energy: -209.141 where: short stacking energy: -92.475 Base-Backbone interact. energy: -0.370 local terms energy: -119.671070 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -24.960 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -327.179082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.179082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.737037 (E_RNA) where: Base-Base interactions energy: -220.709 where: short stacking energy: -88.411 Base-Backbone interact. energy: -1.150 local terms energy: -105.877835 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -22.429 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -17.883 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -316.468729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.468729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.561995 (E_RNA) where: Base-Base interactions energy: -203.012 where: short stacking energy: -85.464 Base-Backbone interact. energy: -0.222 local terms energy: -113.327735 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -31.079 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -13.495 tors. eta vs tors. theta energy: -18.491 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: 2 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -311.062162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.062162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.637094 (E_RNA) where: Base-Base interactions energy: -189.390 where: short stacking energy: -98.379 Base-Backbone interact. energy: -0.085 local terms energy: -122.161780 where: bonds (distance) C4'-P energy: -30.626 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -23.646 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -500.437719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.437719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.501393 (E_RNA) where: Base-Base interactions energy: -348.183 where: short stacking energy: -136.258 Base-Backbone interact. energy: -1.077 local terms energy: -151.242006 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -43.954 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: 3 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -474.154174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.154174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.533336 (E_RNA) where: Base-Base interactions energy: -322.178 where: short stacking energy: -138.797 Base-Backbone interact. energy: 1.463 local terms energy: -153.818442 where: bonds (distance) C4'-P energy: -29.432 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -37.106 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -34.808 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -446.877322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.877322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.399360 (E_RNA) where: Base-Base interactions energy: -294.450 where: short stacking energy: -123.054 Base-Backbone interact. energy: 0.012 local terms energy: -152.960474 where: bonds (distance) C4'-P energy: -32.249 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -37.067 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -450.764135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.764135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.890481 (E_RNA) where: Base-Base interactions energy: -307.016 where: short stacking energy: -145.628 Base-Backbone interact. energy: -0.200 local terms energy: -143.674548 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -34.690 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -395.367602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.367602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.708674 (E_RNA) where: Base-Base interactions energy: -267.416 where: short stacking energy: -113.120 Base-Backbone interact. energy: 0.348 local terms energy: -128.640524 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -22.493 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -29.435 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -426.770056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.770056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.918319 (E_RNA) where: Base-Base interactions energy: -289.508 where: short stacking energy: -135.007 Base-Backbone interact. energy: 1.303 local terms energy: -138.713618 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -43.636 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -342.464196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.464196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.636693 (E_RNA) where: Base-Base interactions energy: -220.045 where: short stacking energy: -95.571 Base-Backbone interact. energy: -0.589 local terms energy: -122.002696 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -20.990 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -343.163170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.163170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.458522 (E_RNA) where: Base-Base interactions energy: -212.465 where: short stacking energy: -101.703 Base-Backbone interact. energy: 1.275 local terms energy: -132.268576 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -29.393 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -300.421202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.421202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.712631 (E_RNA) where: Base-Base interactions energy: -191.885 where: short stacking energy: -89.378 Base-Backbone interact. energy: -0.222 local terms energy: -108.605817 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -10.562 tors. eta vs tors. theta energy: -17.964 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: 8 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -295.176444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.176444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.847104 (E_RNA) where: Base-Base interactions energy: -187.137 where: short stacking energy: -87.898 Base-Backbone interact. energy: -0.669 local terms energy: -108.041212 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -5.968 tors. eta vs tors. theta energy: -16.834 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -504.105032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.105032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.194480 (E_RNA) where: Base-Base interactions energy: -338.968 where: short stacking energy: -139.854 Base-Backbone interact. energy: -0.108 local terms energy: -165.118118 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -49.824 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -455.808694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.808694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.881918 (E_RNA) where: Base-Base interactions energy: -305.727 where: short stacking energy: -127.220 Base-Backbone interact. energy: -0.065 local terms energy: -150.089481 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -32.760 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: 3 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -449.452414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.452414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.070476 (E_RNA) where: Base-Base interactions energy: -308.267 where: short stacking energy: -139.653 Base-Backbone interact. energy: -0.224 local terms energy: -141.579763 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -41.483 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: 4, replica: 1 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -463.962174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.962174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.318514 (E_RNA) where: Base-Base interactions energy: -308.435 where: short stacking energy: -140.964 Base-Backbone interact. energy: -0.188 local terms energy: -155.695895 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -35.219 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -45.152 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: 5, replica: 10 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -411.040286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.040286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.071922 (E_RNA) where: Base-Base interactions energy: -264.941 where: short stacking energy: -121.100 Base-Backbone interact. energy: 0.087 local terms energy: -146.218678 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -44.547 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: 103 Temperature: 1.150000 Total energy: -406.903358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.903358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.441329 (E_RNA) where: Base-Base interactions energy: -271.368 where: short stacking energy: -101.859 Base-Backbone interact. energy: -0.221 local terms energy: -135.853003 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -28.930 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -339.323565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.323565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.571028 (E_RNA) where: Base-Base interactions energy: -219.737 where: short stacking energy: -98.370 Base-Backbone interact. energy: -0.097 local terms energy: -119.737372 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -21.995 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -401.340417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.340417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.404185 (E_RNA) where: Base-Base interactions energy: -275.055 where: short stacking energy: -117.235 Base-Backbone interact. energy: -0.094 local terms energy: -126.254950 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -32.403 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -285.898436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.898436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.319074 (E_RNA) where: Base-Base interactions energy: -180.301 where: short stacking energy: -86.782 Base-Backbone interact. energy: -0.125 local terms energy: -105.893374 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -13.398 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -298.605162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.605162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.839189 (E_RNA) where: Base-Base interactions energy: -198.641 where: short stacking energy: -89.540 Base-Backbone interact. energy: 0.948 local terms energy: -101.146363 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -22.709 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -22.772 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -498.934643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.934643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.989563 (E_RNA) where: Base-Base interactions energy: -335.744 where: short stacking energy: -138.679 Base-Backbone interact. energy: -0.001 local terms energy: -163.243895 where: bonds (distance) C4'-P energy: -33.528 bonds (distance) P-C4' energy: -33.913 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -41.892 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: 5 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -459.940494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.940494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.561754 (E_RNA) where: Base-Base interactions energy: -304.648 where: short stacking energy: -133.473 Base-Backbone interact. energy: 0.430 local terms energy: -156.343582 where: bonds (distance) C4'-P energy: -34.694 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -36.167 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -456.780526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.780526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.944806 (E_RNA) where: Base-Base interactions energy: -301.303 where: short stacking energy: -129.035 Base-Backbone interact. energy: -0.435 local terms energy: -155.207328 where: bonds (distance) C4'-P energy: -32.983 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -34.755 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -38.625 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: 104 Temperature: 1.050000 Total energy: -445.976696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.976696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.594700 (E_RNA) where: Base-Base interactions energy: -295.000 where: short stacking energy: -135.421 Base-Backbone interact. energy: -0.227 local terms energy: -151.368021 where: bonds (distance) C4'-P energy: -29.148 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -37.589 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: 5, replica: 10 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -406.506599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.506599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.748011 (E_RNA) where: Base-Base interactions energy: -272.737 where: short stacking energy: -126.619 Base-Backbone interact. energy: -0.092 local terms energy: -133.918482 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -33.288 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: 104 Temperature: 1.150000 Total energy: -352.921255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.921255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.982734 (E_RNA) where: Base-Base interactions energy: -232.169 where: short stacking energy: -103.509 Base-Backbone interact. energy: -0.212 local terms energy: -120.600896 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -24.226 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -373.661669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.661669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.059802 (E_RNA) where: Base-Base interactions energy: -246.023 where: short stacking energy: -115.097 Base-Backbone interact. energy: 1.845 local terms energy: -129.882242 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -32.219 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: 7 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -338.801713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.801713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.563491 (E_RNA) where: Base-Base interactions energy: -221.179 where: short stacking energy: -100.579 Base-Backbone interact. energy: -0.313 local terms energy: -118.071264 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -5.501 tors. eta vs tors. theta energy: -27.364 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -317.518615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.518615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.699742 (E_RNA) where: Base-Base interactions energy: -213.799 where: short stacking energy: -84.939 Base-Backbone interact. energy: -0.592 local terms energy: -103.309043 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -20.211 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -20.444 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -310.926259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.926259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.174610 (E_RNA) where: Base-Base interactions energy: -201.620 where: short stacking energy: -85.043 Base-Backbone interact. energy: 0.123 local terms energy: -109.677536 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -21.733 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -15.644 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: 6 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -502.151682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.151682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.507709 (E_RNA) where: Base-Base interactions energy: -347.238 where: short stacking energy: -153.264 Base-Backbone interact. energy: -1.975 local terms energy: -153.294009 where: bonds (distance) C4'-P energy: -30.821 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -45.019 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -463.605980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.605980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.911948 (E_RNA) where: Base-Base interactions energy: -306.156 where: short stacking energy: -133.579 Base-Backbone interact. energy: 0.078 local terms energy: -157.833994 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -40.559 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: 105 Temperature: 1.000000 Total energy: -442.936757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.936757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.069638 (E_RNA) where: Base-Base interactions energy: -302.910 where: short stacking energy: -117.781 Base-Backbone interact. energy: 0.342 local terms energy: -140.501805 where: bonds (distance) C4'-P energy: -31.302 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -25.811 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -459.982799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.982799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.612624 (E_RNA) where: Base-Base interactions energy: -321.239 where: short stacking energy: -139.367 Base-Backbone interact. energy: -0.162 local terms energy: -139.211455 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -34.136 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -413.320066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.320066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.679916 (E_RNA) where: Base-Base interactions energy: -272.406 where: short stacking energy: -118.695 Base-Backbone interact. energy: -0.137 local terms energy: -141.136195 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -26.467 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -400.567444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.567444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.879224 (E_RNA) where: Base-Base interactions energy: -260.822 where: short stacking energy: -119.699 Base-Backbone interact. energy: -0.784 local terms energy: -139.272878 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -35.887 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: 105 Temperature: 1.200000 Total energy: -353.319843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.319843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.340331 (E_RNA) where: Base-Base interactions energy: -235.954 where: short stacking energy: -101.356 Base-Backbone interact. energy: 1.096 local terms energy: -118.482809 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -22.168 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: 8 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -326.287134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.287134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.885088 (E_RNA) where: Base-Base interactions energy: -211.006 where: short stacking energy: -104.132 Base-Backbone interact. energy: -0.561 local terms energy: -115.318109 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -25.041 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -316.096063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.096063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.456573 (E_RNA) where: Base-Base interactions energy: -191.330 where: short stacking energy: -90.036 Base-Backbone interact. energy: -0.102 local terms energy: -125.025295 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -20.250 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: 105 Temperature: 1.350000 Total energy: -314.108622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.108622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.324039 (E_RNA) where: Base-Base interactions energy: -199.267 where: short stacking energy: -91.815 Base-Backbone interact. energy: 0.127 local terms energy: -116.184027 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -30.881 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -14.237 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -494.913940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.913940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.244030 (E_RNA) where: Base-Base interactions energy: -343.679 where: short stacking energy: -115.744 Base-Backbone interact. energy: -2.799 local terms energy: -148.766938 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -36.915 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: 2, replica: 3 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -471.299817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.299817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.765079 (E_RNA) where: Base-Base interactions energy: -317.328 where: short stacking energy: -134.703 Base-Backbone interact. energy: -0.151 local terms energy: -154.286232 where: bonds (distance) C4'-P energy: -34.788 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -38.931 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -461.524828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.524828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.980598 (E_RNA) where: Base-Base interactions energy: -319.717 where: short stacking energy: -129.034 Base-Backbone interact. energy: 1.317 local terms energy: -143.580408 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -33.657 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -37.784 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -435.562143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.562143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.738130 (E_RNA) where: Base-Base interactions energy: -289.752 where: short stacking energy: -116.753 Base-Backbone interact. energy: -0.393 local terms energy: -145.593009 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -33.333 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -27.013 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -428.401449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.401449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.480767 (E_RNA) where: Base-Base interactions energy: -297.281 where: short stacking energy: -128.279 Base-Backbone interact. energy: 0.986 local terms energy: -132.186217 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -37.084 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: 10 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -394.620980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.620980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.663573 (E_RNA) where: Base-Base interactions energy: -260.481 where: short stacking energy: -111.111 Base-Backbone interact. energy: -0.627 local terms energy: -133.555250 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -29.541 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -359.751647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.751647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.031362 (E_RNA) where: Base-Base interactions energy: -230.147 where: short stacking energy: -99.190 Base-Backbone interact. energy: -0.888 local terms energy: -128.996322 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -24.825 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: 8 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -329.427150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.427150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.009520 (E_RNA) where: Base-Base interactions energy: -213.044 where: short stacking energy: -93.525 Base-Backbone interact. energy: -0.182 local terms energy: -116.783577 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -18.115 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -296.799029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.799029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.123432 (E_RNA) where: Base-Base interactions energy: -174.156 where: short stacking energy: -80.357 Base-Backbone interact. energy: -0.645 local terms energy: -122.321884 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -18.500 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -279.901149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.901149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.131464 (E_RNA) where: Base-Base interactions energy: -169.970 where: short stacking energy: -77.039 Base-Backbone interact. energy: -0.625 local terms energy: -109.536988 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -22.155 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -17.261 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: 1, replica: 6 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -485.591801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.591801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.717435 (E_RNA) where: Base-Base interactions energy: -332.314 where: short stacking energy: -140.293 Base-Backbone interact. energy: -1.712 local terms energy: -151.691045 where: bonds (distance) C4'-P energy: -30.455 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -37.389 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: 1 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -471.519718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.519718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.010280 (E_RNA) where: Base-Base interactions energy: -311.840 where: short stacking energy: -132.546 Base-Backbone interact. energy: -0.217 local terms energy: -160.953427 where: bonds (distance) C4'-P energy: -30.550 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -35.016 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -42.556 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -455.891248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.891248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.905236 (E_RNA) where: Base-Base interactions energy: -293.871 where: short stacking energy: -129.944 Base-Backbone interact. energy: -0.265 local terms energy: -161.768835 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -37.016 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -40.370 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: 9 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -435.216659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.216659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.463649 (E_RNA) where: Base-Base interactions energy: -287.103 where: short stacking energy: -132.113 Base-Backbone interact. energy: -0.365 local terms energy: -147.996412 where: bonds (distance) C4'-P energy: -31.034 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -42.661 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: 107 Temperature: 1.100000 Total energy: -415.626919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.626919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.874413 (E_RNA) where: Base-Base interactions energy: -289.663 where: short stacking energy: -105.757 Base-Backbone interact. energy: -1.415 local terms energy: -124.796959 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -26.409 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: 10 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -397.871775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.871775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.258293 (E_RNA) where: Base-Base interactions energy: -264.658 where: short stacking energy: -125.716 Base-Backbone interact. energy: -0.817 local terms energy: -132.783724 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -32.680 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -377.412264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.412264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.645480 (E_RNA) where: Base-Base interactions energy: -234.162 where: short stacking energy: -102.348 Base-Backbone interact. energy: -0.372 local terms energy: -143.111974 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -34.953 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -29.720 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -344.279412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.279412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.796573 (E_RNA) where: Base-Base interactions energy: -226.336 where: short stacking energy: -93.377 Base-Backbone interact. energy: -0.105 local terms energy: -118.354962 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -34.704 flat angles C4'-P-C4' energy: -22.091 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -28.911 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -306.939107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.939107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.848718 (E_RNA) where: Base-Base interactions energy: -186.497 where: short stacking energy: -85.864 Base-Backbone interact. energy: -0.294 local terms energy: -121.057476 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -26.123 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -299.018743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.018743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.366764 (E_RNA) where: Base-Base interactions energy: -188.399 where: short stacking energy: -93.649 Base-Backbone interact. energy: -0.445 local terms energy: -110.522836 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -19.303 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: 1 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -478.341403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.341403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.568290 (E_RNA) where: Base-Base interactions energy: -316.763 where: short stacking energy: -141.976 Base-Backbone interact. energy: -0.497 local terms energy: -161.309109 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -34.370 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -41.161 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -478.522091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.522091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.021671 (E_RNA) where: Base-Base interactions energy: -331.525 where: short stacking energy: -134.043 Base-Backbone interact. energy: -0.592 local terms energy: -146.905074 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -39.668 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -458.659824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.659824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.713089 (E_RNA) where: Base-Base interactions energy: -307.705 where: short stacking energy: -126.457 Base-Backbone interact. energy: -0.164 local terms energy: -150.844394 where: bonds (distance) C4'-P energy: -32.662 bonds (distance) P-C4' energy: -33.616 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -35.626 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: 3 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -472.480296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.480296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.543084 (E_RNA) where: Base-Base interactions energy: -324.405 where: short stacking energy: -148.844 Base-Backbone interact. energy: 3.510 local terms energy: -151.647962 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -32.139 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -41.441 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -415.317909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.317909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.317909 (E_RNA) where: Base-Base interactions energy: -285.229 where: short stacking energy: -118.287 Base-Backbone interact. energy: -0.302 local terms energy: -129.786403 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -27.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -403.285424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.285424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.681855 (E_RNA) where: Base-Base interactions energy: -265.147 where: short stacking energy: -113.284 Base-Backbone interact. energy: -0.396 local terms energy: -138.139195 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -29.244 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -388.793771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.793771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.067716 (E_RNA) where: Base-Base interactions energy: -262.166 where: short stacking energy: -112.175 Base-Backbone interact. energy: -0.325 local terms energy: -126.576583 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -29.129 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: 2 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -317.268293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.268293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.597462 (E_RNA) where: Base-Base interactions energy: -184.719 where: short stacking energy: -87.671 Base-Backbone interact. energy: -0.797 local terms energy: -132.081529 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -27.051 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -326.217941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.217941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.434486 (E_RNA) where: Base-Base interactions energy: -204.118 where: short stacking energy: -94.390 Base-Backbone interact. energy: -0.155 local terms energy: -122.161019 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -24.325 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -25.281 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -303.442062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.442062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.491994 (E_RNA) where: Base-Base interactions energy: -181.564 where: short stacking energy: -83.923 Base-Backbone interact. energy: -0.223 local terms energy: -121.705282 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -22.482 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -22.773 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: 1 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -482.315983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.315983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.708378 (E_RNA) where: Base-Base interactions energy: -325.380 where: short stacking energy: -151.533 Base-Backbone interact. energy: -0.953 local terms energy: -156.375412 where: bonds (distance) C4'-P energy: -31.539 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -45.439 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: 6 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -476.182529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.182529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.048938 (E_RNA) where: Base-Base interactions energy: -326.366 where: short stacking energy: -139.335 Base-Backbone interact. energy: -0.744 local terms energy: -149.938843 where: bonds (distance) C4'-P energy: -30.896 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -41.773 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -456.465243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.465243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.752795 (E_RNA) where: Base-Base interactions energy: -315.133 where: short stacking energy: -144.971 Base-Backbone interact. energy: -0.440 local terms energy: -141.180454 where: bonds (distance) C4'-P energy: -30.185 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -24.273 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -39.478 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -420.636755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.636755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.843472 (E_RNA) where: Base-Base interactions energy: -291.423 where: short stacking energy: -126.506 Base-Backbone interact. energy: 0.240 local terms energy: -129.661010 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -25.634 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: 3 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -443.104847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.104847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.954380 (E_RNA) where: Base-Base interactions energy: -294.631 where: short stacking energy: -135.220 Base-Backbone interact. energy: -0.249 local terms energy: -149.074133 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -41.402 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: 6, replica: 10 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -409.466795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.466795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.869256 (E_RNA) where: Base-Base interactions energy: -280.848 where: short stacking energy: -117.000 Base-Backbone interact. energy: -0.123 local terms energy: -128.898580 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -30.771 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -390.028920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.028920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.475083 (E_RNA) where: Base-Base interactions energy: -252.337 where: short stacking energy: -111.217 Base-Backbone interact. energy: -0.260 local terms energy: -137.877930 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -32.834 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -33.066 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -331.232705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.232705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.283060 (E_RNA) where: Base-Base interactions energy: -215.092 where: short stacking energy: -84.232 Base-Backbone interact. energy: -0.492 local terms energy: -115.699165 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -17.554 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: 9, replica: 7 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -297.430739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.430739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.902778 (E_RNA) where: Base-Base interactions energy: -186.892 where: short stacking energy: -84.128 Base-Backbone interact. energy: 0.460 local terms energy: -111.470943 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -21.940 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -17.734 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -291.887474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.887474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.990825 (E_RNA) where: Base-Base interactions energy: -191.978 where: short stacking energy: -93.458 Base-Backbone interact. energy: 0.548 local terms energy: -100.561067 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -13.924 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: 6 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -495.290936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.290936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.860197 (E_RNA) where: Base-Base interactions energy: -343.392 where: short stacking energy: -143.151 Base-Backbone interact. energy: 0.654 local terms energy: -153.121719 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -40.368 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: 2, replica: 1 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -464.278929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.278929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.397245 (E_RNA) where: Base-Base interactions energy: -320.065 where: short stacking energy: -128.941 Base-Backbone interact. energy: 2.170 local terms energy: -146.502804 where: bonds (distance) C4'-P energy: -31.382 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -36.330 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -451.135802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.135802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.521786 (E_RNA) where: Base-Base interactions energy: -301.129 where: short stacking energy: -119.319 Base-Backbone interact. energy: -0.110 local terms energy: -150.282813 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -35.410 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -42.758 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -425.656248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.656248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.669485 (E_RNA) where: Base-Base interactions energy: -289.176 where: short stacking energy: -111.854 Base-Backbone interact. energy: 1.231 local terms energy: -137.723543 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -27.951 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -427.707415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.707415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.750401 (E_RNA) where: Base-Base interactions energy: -285.258 where: short stacking energy: -128.456 Base-Backbone interact. energy: -0.166 local terms energy: -143.326748 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -34.538 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: 6, replica: 3 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -434.589198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.589198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.863453 (E_RNA) where: Base-Base interactions energy: -295.202 where: short stacking energy: -135.734 Base-Backbone interact. energy: -0.424 local terms energy: -139.238091 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: -40.052 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: 4 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -364.797035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.797035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.813289 (E_RNA) where: Base-Base interactions energy: -240.294 where: short stacking energy: -112.549 Base-Backbone interact. energy: -1.309 local terms energy: -123.210290 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -25.115 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -28.458 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: 2 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -317.221563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.221563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.558096 (E_RNA) where: Base-Base interactions energy: -205.010 where: short stacking energy: -92.360 Base-Backbone interact. energy: -0.699 local terms energy: -111.849643 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -20.733 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -297.716992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.716992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.794090 (E_RNA) where: Base-Base interactions energy: -176.031 where: short stacking energy: -80.663 Base-Backbone interact. energy: -1.144 local terms energy: -120.619204 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -18.982 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: 110 Temperature: 1.350000 Total energy: -294.320736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.320736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.534226 (E_RNA) where: Base-Base interactions energy: -190.197 where: short stacking energy: -87.815 Base-Backbone interact. energy: 1.105 local terms energy: -105.442112 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -9.180 tors. eta vs tors. theta energy: -15.959 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -489.771898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.771898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.923673 (E_RNA) where: Base-Base interactions energy: -337.751 where: short stacking energy: -138.560 Base-Backbone interact. energy: -0.637 local terms energy: -151.535431 where: bonds (distance) C4'-P energy: -29.143 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -38.472 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: 1 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -451.470931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.470931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.877474 (E_RNA) where: Base-Base interactions energy: -307.784 where: short stacking energy: -129.650 Base-Backbone interact. energy: -0.119 local terms energy: -143.974628 where: bonds (distance) C4'-P energy: -30.173 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -34.103 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: 3, replica: 9 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -459.363029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.363029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.181925 (E_RNA) where: Base-Base interactions energy: -316.138 where: short stacking energy: -142.964 Base-Backbone interact. energy: -0.208 local terms energy: -143.836442 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -41.424 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -453.162353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.162353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.472526 (E_RNA) where: Base-Base interactions energy: -311.210 where: short stacking energy: -132.156 Base-Backbone interact. energy: -0.535 local terms energy: -141.727411 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -40.504 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: 5, replica: 5 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -413.060140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.060140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.101263 (E_RNA) where: Base-Base interactions energy: -280.618 where: short stacking energy: -114.755 Base-Backbone interact. energy: -0.308 local terms energy: -132.175089 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -26.810 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -424.750136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.750136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.651679 (E_RNA) where: Base-Base interactions energy: -291.432 where: short stacking energy: -133.357 Base-Backbone interact. energy: -1.572 local terms energy: -132.647590 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -39.957 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -363.709984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.709984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.616838 (E_RNA) where: Base-Base interactions energy: -232.598 where: short stacking energy: -108.660 Base-Backbone interact. energy: -0.403 local terms energy: -131.615083 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -30.905 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -34.218 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: 2 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -337.232989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.232989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.313139 (E_RNA) where: Base-Base interactions energy: -216.746 where: short stacking energy: -98.308 Base-Backbone interact. energy: -0.865 local terms energy: -119.701953 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -27.735 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: 8 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -314.227868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.227868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.730363 (E_RNA) where: Base-Base interactions energy: -198.091 where: short stacking energy: -79.827 Base-Backbone interact. energy: -0.377 local terms energy: -116.261995 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -15.721 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -291.881932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.881932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.920863 (E_RNA) where: Base-Base interactions energy: -184.145 where: short stacking energy: -79.492 Base-Backbone interact. energy: -0.494 local terms energy: -107.282817 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -7.846 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: 6 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -491.236917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.236917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.586713 (E_RNA) where: Base-Base interactions energy: -327.788 where: short stacking energy: -150.468 Base-Backbone interact. energy: -1.078 local terms energy: -162.720481 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -30.715 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -42.445 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -461.084137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.084137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.433566 (E_RNA) where: Base-Base interactions energy: -311.354 where: short stacking energy: -147.821 Base-Backbone interact. energy: -0.013 local terms energy: -150.066751 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -41.527 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: 3, replica: 10 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -459.550822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.550822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.870317 (E_RNA) where: Base-Base interactions energy: -302.206 where: short stacking energy: -136.572 Base-Backbone interact. energy: -0.278 local terms energy: -157.386587 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -34.055 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -38.820 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: 9 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -452.776119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.776119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.648018 (E_RNA) where: Base-Base interactions energy: -303.572 where: short stacking energy: -133.772 Base-Backbone interact. energy: -0.060 local terms energy: -150.015618 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -42.198 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -426.565132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.565132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.658088 (E_RNA) where: Base-Base interactions energy: -290.978 where: short stacking energy: -122.874 Base-Backbone interact. energy: -0.285 local terms energy: -135.394990 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -29.882 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: 112 Temperature: 1.150000 Total energy: -414.822058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.822058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.953390 (E_RNA) where: Base-Base interactions energy: -270.933 where: short stacking energy: -118.742 Base-Backbone interact. energy: -0.156 local terms energy: -143.863471 where: bonds (distance) C4'-P energy: -32.214 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -35.875 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -348.062658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.062658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.387095 (E_RNA) where: Base-Base interactions energy: -223.549 where: short stacking energy: -102.052 Base-Backbone interact. energy: -0.661 local terms energy: -124.176930 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -12.452 tors. eta vs tors. theta energy: -31.462 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: 4 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -350.454839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.454839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.957883 (E_RNA) where: Base-Base interactions energy: -230.431 where: short stacking energy: -89.277 Base-Backbone interact. energy: 0.072 local terms energy: -120.599390 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -22.527 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -328.753255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.753255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.996102 (E_RNA) where: Base-Base interactions energy: -213.040 where: short stacking energy: -97.505 Base-Backbone interact. energy: -1.562 local terms energy: -114.394067 where: bonds (distance) C4'-P energy: -28.377 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -21.504 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -18.848 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -293.098384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.098384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.173915 (E_RNA) where: Base-Base interactions energy: -182.366 where: short stacking energy: -74.310 Base-Backbone interact. energy: -0.682 local terms energy: -110.126121 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -21.943 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: -18.149 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: 113 Temperature: 0.900000 Total energy: -474.206681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.206681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.791055 (E_RNA) where: Base-Base interactions energy: -322.730 where: short stacking energy: -137.615 Base-Backbone interact. energy: -0.597 local terms energy: -151.464351 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -44.564 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -458.859760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.859760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.329194 (E_RNA) where: Base-Base interactions energy: -314.872 where: short stacking energy: -132.551 Base-Backbone interact. energy: -2.059 local terms energy: -142.397894 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -35.839 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -457.039124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.039124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.211770 (E_RNA) where: Base-Base interactions energy: -303.741 where: short stacking energy: -141.117 Base-Backbone interact. energy: 1.380 local terms energy: -154.851236 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -41.512 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: 5 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -442.971905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.971905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.558946 (E_RNA) where: Base-Base interactions energy: -306.235 where: short stacking energy: -124.506 Base-Backbone interact. energy: -0.253 local terms energy: -137.070935 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -32.334 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -30.851 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -424.470338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.470338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.900523 (E_RNA) where: Base-Base interactions energy: -294.514 where: short stacking energy: -125.259 Base-Backbone interact. energy: -0.362 local terms energy: -131.024627 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -34.182 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -419.308179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.308179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.705791 (E_RNA) where: Base-Base interactions energy: -282.862 where: short stacking energy: -113.594 Base-Backbone interact. energy: -0.430 local terms energy: -136.413742 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -36.913 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -34.223 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -342.704449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.704449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.864814 (E_RNA) where: Base-Base interactions energy: -209.274 where: short stacking energy: -94.640 Base-Backbone interact. energy: -1.133 local terms energy: -132.457209 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -29.500 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -319.496632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.496632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.527926 (E_RNA) where: Base-Base interactions energy: -205.847 where: short stacking energy: -90.524 Base-Backbone interact. energy: -1.336 local terms energy: -112.345156 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -15.406 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: 4 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -312.055878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.055878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.074409 (E_RNA) where: Base-Base interactions energy: -192.905 where: short stacking energy: -85.596 Base-Backbone interact. energy: -1.473 local terms energy: -117.695846 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -29.616 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: 113 Temperature: 1.350000 Total energy: -309.690339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.690339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.592756 (E_RNA) where: Base-Base interactions energy: -197.508 where: short stacking energy: -92.107 Base-Backbone interact. energy: -0.730 local terms energy: -112.354300 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -22.075 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -23.400 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -482.663700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.663700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.706880 (E_RNA) where: Base-Base interactions energy: -326.252 where: short stacking energy: -143.163 Base-Backbone interact. energy: 0.259 local terms energy: -157.714778 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -43.523 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: 2, replica: 10 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -464.584748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.584748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.907047 (E_RNA) where: Base-Base interactions energy: -306.347 where: short stacking energy: -130.910 Base-Backbone interact. energy: 1.571 local terms energy: -160.131214 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -31.957 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -40.622 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: 1 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -457.818978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.818978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.077167 (E_RNA) where: Base-Base interactions energy: -317.467 where: short stacking energy: -133.221 Base-Backbone interact. energy: 0.396 local terms energy: -141.005967 where: bonds (distance) C4'-P energy: -29.665 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -37.089 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: 4, replica: 5 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -450.336762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.336762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.714582 (E_RNA) where: Base-Base interactions energy: -314.199 where: short stacking energy: -133.240 Base-Backbone interact. energy: -0.760 local terms energy: -135.754831 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -34.266 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -433.692423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.692423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.795819 (E_RNA) where: Base-Base interactions energy: -286.406 where: short stacking energy: -124.316 Base-Backbone interact. energy: -0.022 local terms energy: -147.368578 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -34.515 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -40.961 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: 9 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -428.245271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.245271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.446506 (E_RNA) where: Base-Base interactions energy: -292.490 where: short stacking energy: -125.259 Base-Backbone interact. energy: -0.305 local terms energy: -135.652230 where: bonds (distance) C4'-P energy: -29.441 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -22.600 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -34.089 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: 8 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -374.124679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.124679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.382148 (E_RNA) where: Base-Base interactions energy: -244.593 where: short stacking energy: -107.899 Base-Backbone interact. energy: -0.197 local terms energy: -129.591977 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -30.603 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: 114 Temperature: 1.250000 Total energy: -317.517024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.517024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.545466 (E_RNA) where: Base-Base interactions energy: -208.327 where: short stacking energy: -101.061 Base-Backbone interact. energy: -0.375 local terms energy: -108.843854 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -19.820 flat angles P-C4'-P energy: -10.086 tors. eta vs tors. theta energy: -30.439 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: 7 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -322.122141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.122141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.859478 (E_RNA) where: Base-Base interactions energy: -201.949 where: short stacking energy: -86.849 Base-Backbone interact. energy: 0.022 local terms energy: -121.932636 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -18.135 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -292.290808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.290808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.423019 (E_RNA) where: Base-Base interactions energy: -192.167 where: short stacking energy: -82.470 Base-Backbone interact. energy: -1.291 local terms energy: -98.965099 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -24.498 flat angles P-C4'-P energy: -11.157 tors. eta vs tors. theta energy: -18.700 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -475.053761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.053761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.161926 (E_RNA) where: Base-Base interactions energy: -336.777 where: short stacking energy: -149.746 Base-Backbone interact. energy: -0.874 local terms energy: -137.510921 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -38.202 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -461.698425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.698425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.714211 (E_RNA) where: Base-Base interactions energy: -306.085 where: short stacking energy: -129.446 Base-Backbone interact. energy: 0.568 local terms energy: -156.197033 where: bonds (distance) C4'-P energy: -32.909 bonds (distance) P-C4' energy: -33.602 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -41.763 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: 1 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -467.507121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.507121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.864659 (E_RNA) where: Base-Base interactions energy: -323.728 where: short stacking energy: -131.388 Base-Backbone interact. energy: 2.459 local terms energy: -146.595139 where: bonds (distance) C4'-P energy: -32.618 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -35.905 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -444.934971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.934971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.241226 (E_RNA) where: Base-Base interactions energy: -300.324 where: short stacking energy: -128.634 Base-Backbone interact. energy: -0.294 local terms energy: -144.622531 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -42.145 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -446.171868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.171868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.523239 (E_RNA) where: Base-Base interactions energy: -300.730 where: short stacking energy: -130.017 Base-Backbone interact. energy: 1.508 local terms energy: -147.301891 where: bonds (distance) C4'-P energy: -32.690 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -38.946 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -432.100796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.100796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.494304 (E_RNA) where: Base-Base interactions energy: -272.190 where: short stacking energy: -118.355 Base-Backbone interact. energy: 1.235 local terms energy: -161.539334 where: bonds (distance) C4'-P energy: -30.695 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -44.046 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: 7, replica: 8 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -363.748245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.748245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.756750 (E_RNA) where: Base-Base interactions energy: -228.571 where: short stacking energy: -106.199 Base-Backbone interact. energy: -2.847 local terms energy: -132.339434 where: bonds (distance) C4'-P energy: -31.322 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -24.859 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: 8, replica: 7 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -338.368221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.368221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.519154 (E_RNA) where: Base-Base interactions energy: -217.635 where: short stacking energy: -98.183 Base-Backbone interact. energy: 0.406 local terms energy: -121.289413 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -21.162 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: 2 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -299.770244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.770244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.258107 (E_RNA) where: Base-Base interactions energy: -187.213 where: short stacking energy: -87.387 Base-Backbone interact. energy: -0.437 local terms energy: -112.607372 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -21.796 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -316.259702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.259702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.353524 (E_RNA) where: Base-Base interactions energy: -204.855 where: short stacking energy: -93.033 Base-Backbone interact. energy: -0.625 local terms energy: -110.873733 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -19.282 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: 6 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -484.969135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.969135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.248433 (E_RNA) where: Base-Base interactions energy: -325.639 where: short stacking energy: -151.035 Base-Backbone interact. energy: -0.412 local terms energy: -159.197264 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -34.434 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -42.262 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: 10 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -464.306636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.306636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.504605 (E_RNA) where: Base-Base interactions energy: -294.723 where: short stacking energy: -140.152 Base-Backbone interact. energy: -0.142 local terms energy: -169.639197 where: bonds (distance) C4'-P energy: -30.608 bonds (distance) P-C4' energy: -35.435 flat angles C4'-P-C4' energy: -37.649 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -43.743 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: 1 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -483.816201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.816201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.390903 (E_RNA) where: Base-Base interactions energy: -336.880 where: short stacking energy: -141.155 Base-Backbone interact. energy: -0.089 local terms energy: -147.422268 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -34.085 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -37.487 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -456.501311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.501311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.735498 (E_RNA) where: Base-Base interactions energy: -311.271 where: short stacking energy: -136.965 Base-Backbone interact. energy: -0.109 local terms energy: -145.355887 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -33.211 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -42.866 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: 9 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -433.965188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.965188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.038411 (E_RNA) where: Base-Base interactions energy: -294.940 where: short stacking energy: -131.277 Base-Backbone interact. energy: -0.114 local terms energy: -138.983964 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -32.533 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: 116 Temperature: 1.150000 Total energy: -430.092180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.092180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.353645 (E_RNA) where: Base-Base interactions energy: -289.483 where: short stacking energy: -120.518 Base-Backbone interact. energy: -1.053 local terms energy: -139.817616 where: bonds (distance) C4'-P energy: -30.542 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -35.231 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: 7 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -376.689936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.689936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.710439 (E_RNA) where: Base-Base interactions energy: -253.065 where: short stacking energy: -106.524 Base-Backbone interact. energy: -0.135 local terms energy: -123.510914 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -24.006 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: 8 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -375.058412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.058412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.905833 (E_RNA) where: Base-Base interactions energy: -254.654 where: short stacking energy: -104.997 Base-Backbone interact. energy: -0.717 local terms energy: -120.534521 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -29.512 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -297.635930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.635930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.948203 (E_RNA) where: Base-Base interactions energy: -184.068 where: short stacking energy: -89.262 Base-Backbone interact. energy: -0.224 local terms energy: -113.656497 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -14.303 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -291.508603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.508603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.604809 (E_RNA) where: Base-Base interactions energy: -184.714 where: short stacking energy: -79.482 Base-Backbone interact. energy: -0.338 local terms energy: -106.553203 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -13.425 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -474.498239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.498239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.844074 (E_RNA) where: Base-Base interactions energy: -317.922 where: short stacking energy: -127.190 Base-Backbone interact. energy: -0.076 local terms energy: -156.845716 where: bonds (distance) C4'-P energy: -32.366 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -34.830 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: 1 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -476.358218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.358218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.360882 (E_RNA) where: Base-Base interactions energy: -319.770 where: short stacking energy: -144.134 Base-Backbone interact. energy: -0.003 local terms energy: -156.587491 where: bonds (distance) C4'-P energy: -28.522 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -44.426 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: 10 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -452.125490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.125490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.460343 (E_RNA) where: Base-Base interactions energy: -304.740 where: short stacking energy: -125.059 Base-Backbone interact. energy: -0.707 local terms energy: -147.013497 where: bonds (distance) C4'-P energy: -31.254 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -36.866 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -455.822946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.822946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.255604 (E_RNA) where: Base-Base interactions energy: -302.120 where: short stacking energy: -136.395 Base-Backbone interact. energy: -0.235 local terms energy: -153.901409 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -32.470 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -41.939 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: 9 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -423.554463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.554463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.808256 (E_RNA) where: Base-Base interactions energy: -267.222 where: short stacking energy: -115.799 Base-Backbone interact. energy: 0.096 local terms energy: -156.682389 where: bonds (distance) C4'-P energy: -34.088 bonds (distance) P-C4' energy: -32.010 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -33.944 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -430.289023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.289023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.359319 (E_RNA) where: Base-Base interactions energy: -285.424 where: short stacking energy: -119.321 Base-Backbone interact. energy: -0.176 local terms energy: -144.759892 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -36.339 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -40.370 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -349.167626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.167626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.351224 (E_RNA) where: Base-Base interactions energy: -219.180 where: short stacking energy: -84.783 Base-Backbone interact. energy: -0.622 local terms energy: -129.549581 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -22.637 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: 117 Temperature: 1.250000 Total energy: -312.899839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.899839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.961109 (E_RNA) where: Base-Base interactions energy: -193.094 where: short stacking energy: -89.262 Base-Backbone interact. energy: 0.398 local terms energy: -120.264670 where: bonds (distance) C4'-P energy: -31.527 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -24.713 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: 8 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -348.861971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.861971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.954478 (E_RNA) where: Base-Base interactions energy: -227.979 where: short stacking energy: -113.808 Base-Backbone interact. energy: -0.225 local terms energy: -120.750351 where: bonds (distance) C4'-P energy: -13.542 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -30.914 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -294.431838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.431838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.675411 (E_RNA) where: Base-Base interactions energy: -178.278 where: short stacking energy: -85.750 Base-Backbone interact. energy: -0.480 local terms energy: -115.916614 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -23.549 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -21.549 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: 1 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -485.998217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.998217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.278440 (E_RNA) where: Base-Base interactions energy: -337.230 where: short stacking energy: -133.690 Base-Backbone interact. energy: 0.491 local terms energy: -149.538484 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -38.488 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -479.593445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.593445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.897219 (E_RNA) where: Base-Base interactions energy: -327.953 where: short stacking energy: -135.026 Base-Backbone interact. energy: -0.048 local terms energy: -151.896960 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -39.935 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: 10 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -476.864388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.864388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.234259 (E_RNA) where: Base-Base interactions energy: -328.677 where: short stacking energy: -126.198 Base-Backbone interact. energy: -0.685 local terms energy: -147.872506 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -38.143 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: 3 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -447.516812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.516812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.709866 (E_RNA) where: Base-Base interactions energy: -311.643 where: short stacking energy: -127.733 Base-Backbone interact. energy: -0.781 local terms energy: -135.285203 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -35.594 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -416.513628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.513628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.996288 (E_RNA) where: Base-Base interactions energy: -283.502 where: short stacking energy: -123.771 Base-Backbone interact. energy: -0.723 local terms energy: -132.770963 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -30.498 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -404.958754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.958754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.061179 (E_RNA) where: Base-Base interactions energy: -260.426 where: short stacking energy: -109.462 Base-Backbone interact. energy: -0.751 local terms energy: -143.883661 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -32.354 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -33.513 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: 2 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -331.769564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.769564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.838647 (E_RNA) where: Base-Base interactions energy: -205.558 where: short stacking energy: -105.414 Base-Backbone interact. energy: 0.524 local terms energy: -126.803962 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -27.325 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -328.932316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.932316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.506082 (E_RNA) where: Base-Base interactions energy: -213.226 where: short stacking energy: -85.118 Base-Backbone interact. energy: -0.773 local terms energy: -115.506695 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -14.938 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -345.910210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.910210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.969258 (E_RNA) where: Base-Base interactions energy: -229.082 where: short stacking energy: -93.528 Base-Backbone interact. energy: -0.415 local terms energy: -116.472290 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -24.306 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: 4 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -310.779996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.779996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.312353 (E_RNA) where: Base-Base interactions energy: -219.100 where: short stacking energy: -81.204 Base-Backbone interact. energy: -0.188 local terms energy: -92.024962 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -13.064 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -21.875 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: 1 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -489.866619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.866619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.899247 (E_RNA) where: Base-Base interactions energy: -325.231 where: short stacking energy: -132.921 Base-Backbone interact. energy: -0.548 local terms energy: -164.119847 where: bonds (distance) C4'-P energy: -32.843 bonds (distance) P-C4' energy: -35.735 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -41.534 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: 10 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -478.418425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.418425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.786890 (E_RNA) where: Base-Base interactions energy: -328.053 where: short stacking energy: -135.798 Base-Backbone interact. energy: -0.200 local terms energy: -150.533920 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -35.440 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -36.544 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -481.962782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.962782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.024389 (E_RNA) where: Base-Base interactions energy: -337.504 where: short stacking energy: -135.227 Base-Backbone interact. energy: -0.568 local terms energy: -143.951930 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -45.264 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: 119 Temperature: 1.050000 Total energy: -439.579000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.579000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.749943 (E_RNA) where: Base-Base interactions energy: -289.050 where: short stacking energy: -128.887 Base-Backbone interact. energy: -0.378 local terms energy: -150.322406 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -35.227 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -38.081 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: 3 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -436.323838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.323838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.611825 (E_RNA) where: Base-Base interactions energy: -290.644 where: short stacking energy: -130.908 Base-Backbone interact. energy: -1.024 local terms energy: -144.943681 where: bonds (distance) C4'-P energy: -35.542 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -38.950 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: 9 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -418.748358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.748358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.042431 (E_RNA) where: Base-Base interactions energy: -273.367 where: short stacking energy: -122.164 Base-Backbone interact. energy: 1.785 local terms energy: -147.461289 where: bonds (distance) C4'-P energy: -28.613 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -41.236 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: 2 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -313.553795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.553795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.579275 (E_RNA) where: Base-Base interactions energy: -192.117 where: short stacking energy: -92.674 Base-Backbone interact. energy: -0.249 local terms energy: -121.213964 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -20.231 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: 8, replica: 8 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -342.957477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.957477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.355927 (E_RNA) where: Base-Base interactions energy: -218.045 where: short stacking energy: -112.901 Base-Backbone interact. energy: -0.206 local terms energy: -125.104255 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -21.831 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -299.523777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.523777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.203925 (E_RNA) where: Base-Base interactions energy: -185.889 where: short stacking energy: -88.996 Base-Backbone interact. energy: -0.706 local terms energy: -113.609378 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -15.518 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -286.090464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.090464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.896016 (E_RNA) where: Base-Base interactions energy: -175.917 where: short stacking energy: -81.954 Base-Backbone interact. energy: -0.861 local terms energy: -110.117336 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -36.391 flat angles P-C4'-P energy: -1.912 tors. eta vs tors. theta energy: -17.324 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -506.506037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.506037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.986408 (E_RNA) where: Base-Base interactions energy: -347.326 where: short stacking energy: -153.488 Base-Backbone interact. energy: -0.644 local terms energy: -159.016222 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -35.748 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -43.075 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -470.126234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.126234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.370965 (E_RNA) where: Base-Base interactions energy: -310.000 where: short stacking energy: -146.449 Base-Backbone interact. energy: -0.127 local terms energy: -160.243502 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -34.640 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -46.186 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: 6 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -481.782201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.782201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.360797 (E_RNA) where: Base-Base interactions energy: -325.069 where: short stacking energy: -131.943 Base-Backbone interact. energy: -0.278 local terms energy: -157.013459 where: bonds (distance) C4'-P energy: -29.561 bonds (distance) P-C4' energy: -35.402 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -40.355 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -443.001508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.001508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.521297 (E_RNA) where: Base-Base interactions energy: -303.658 where: short stacking energy: -130.823 Base-Backbone interact. energy: 0.029 local terms energy: -139.892364 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -37.970 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: 5, replica: 9 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -435.343664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.343664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.651124 (E_RNA) where: Base-Base interactions energy: -281.698 where: short stacking energy: -126.464 Base-Backbone interact. energy: -0.029 local terms energy: -153.923824 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -33.614 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -35.871 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -426.035626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.035626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.186230 (E_RNA) where: Base-Base interactions energy: -277.513 where: short stacking energy: -120.519 Base-Backbone interact. energy: -2.000 local terms energy: -146.673038 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -41.133 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: 8 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -339.546753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.546753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.588299 (E_RNA) where: Base-Base interactions energy: -221.201 where: short stacking energy: -99.160 Base-Backbone interact. energy: 0.083 local terms energy: -118.470218 where: bonds (distance) C4'-P energy: -29.503 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -20.217 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -23.361 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -310.520170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.520170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.528166 (E_RNA) where: Base-Base interactions energy: -192.945 where: short stacking energy: -95.173 Base-Backbone interact. energy: -0.589 local terms energy: -116.993344 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -18.121 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -294.844398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.844398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.249564 (E_RNA) where: Base-Base interactions energy: -194.946 where: short stacking energy: -96.013 Base-Backbone interact. energy: -0.305 local terms energy: -99.998748 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -20.655 flat angles P-C4'-P energy: -13.986 tors. eta vs tors. theta energy: -23.406 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: 4 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -286.921348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.921348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.427099 (E_RNA) where: Base-Base interactions energy: -171.835 where: short stacking energy: -67.201 Base-Backbone interact. energy: 0.958 local terms energy: -116.550103 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -13.240 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -496.905392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.905392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.181600 (E_RNA) where: Base-Base interactions energy: -344.520 where: short stacking energy: -146.970 Base-Backbone interact. energy: -0.298 local terms energy: -152.363736 where: bonds (distance) C4'-P energy: -31.921 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -35.666 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -42.159 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -482.812087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.812087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.064815 (E_RNA) where: Base-Base interactions energy: -318.292 where: short stacking energy: -143.223 Base-Backbone interact. energy: -0.296 local terms energy: -164.476595 where: bonds (distance) C4'-P energy: -28.696 bonds (distance) P-C4' energy: -32.279 flat angles C4'-P-C4' energy: -35.177 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -44.731 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: 121 Temperature: 1.000000 Total energy: -470.160438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.160438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.740761 (E_RNA) where: Base-Base interactions energy: -320.757 where: short stacking energy: -140.586 Base-Backbone interact. energy: -0.216 local terms energy: -149.768005 where: bonds (distance) C4'-P energy: -30.845 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -41.369 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: 4, replica: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -457.109019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.109019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.787263 (E_RNA) where: Base-Base interactions energy: -308.989 where: short stacking energy: -134.008 Base-Backbone interact. energy: -0.852 local terms energy: -147.946467 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -42.011 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: 5, replica: 9 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -437.646458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.646458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.721405 (E_RNA) where: Base-Base interactions energy: -294.028 where: short stacking energy: -121.642 Base-Backbone interact. energy: -0.663 local terms energy: -143.030272 where: bonds (distance) C4'-P energy: -30.741 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -35.821 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -420.972488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.972488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.531653 (E_RNA) where: Base-Base interactions energy: -282.181 where: short stacking energy: -121.729 Base-Backbone interact. energy: -0.766 local terms energy: -138.585188 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -36.764 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -337.707257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.707257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.759312 (E_RNA) where: Base-Base interactions energy: -217.603 where: short stacking energy: -97.660 Base-Backbone interact. energy: 0.477 local terms energy: -120.633502 where: bonds (distance) C4'-P energy: -16.784 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -22.828 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: 7 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -316.679386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.679386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.087503 (E_RNA) where: Base-Base interactions energy: -193.665 where: short stacking energy: -86.658 Base-Backbone interact. energy: 0.301 local terms energy: -123.723107 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -21.497 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: 9, replica: 2 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -329.472347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.472347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.994197 (E_RNA) where: Base-Base interactions energy: -209.696 where: short stacking energy: -77.933 Base-Backbone interact. energy: -0.205 local terms energy: -120.093133 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -18.508 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -275.597533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.597533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.656219 (E_RNA) where: Base-Base interactions energy: -167.105 where: short stacking energy: -76.015 Base-Backbone interact. energy: 0.128 local terms energy: -108.679406 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -12.953 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: 1, replica: 1 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -481.635684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.635684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.806102 (E_RNA) where: Base-Base interactions energy: -317.324 where: short stacking energy: -149.627 Base-Backbone interact. energy: -0.430 local terms energy: -164.051729 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -35.552 flat angles C4'-P-C4' energy: -34.988 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -46.476 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: 10 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -482.959762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.959762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.160444 (E_RNA) where: Base-Base interactions energy: -330.574 where: short stacking energy: -146.223 Base-Backbone interact. energy: -0.845 local terms energy: -151.742308 where: bonds (distance) C4'-P energy: -30.148 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -38.278 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -466.095862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.095862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.286391 (E_RNA) where: Base-Base interactions energy: -318.158 where: short stacking energy: -139.071 Base-Backbone interact. energy: -0.184 local terms energy: -147.944087 where: bonds (distance) C4'-P energy: -33.037 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -34.388 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -464.354071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.354071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.743779 (E_RNA) where: Base-Base interactions energy: -305.761 where: short stacking energy: -130.441 Base-Backbone interact. energy: -0.476 local terms energy: -158.507051 where: bonds (distance) C4'-P energy: -34.352 bonds (distance) P-C4' energy: -34.052 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -39.776 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: 5, replica: 9 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -432.933316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.933316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.276526 (E_RNA) where: Base-Base interactions energy: -285.724 where: short stacking energy: -123.116 Base-Backbone interact. energy: -0.438 local terms energy: -147.114777 where: bonds (distance) C4'-P energy: -31.194 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -38.684 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -414.554658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.554658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.758593 (E_RNA) where: Base-Base interactions energy: -274.466 where: short stacking energy: -128.571 Base-Backbone interact. energy: -0.766 local terms energy: -139.527245 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: -37.699 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -350.169015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.169015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.228299 (E_RNA) where: Base-Base interactions energy: -218.795 where: short stacking energy: -95.300 Base-Backbone interact. energy: -0.566 local terms energy: -130.867324 where: bonds (distance) C4'-P energy: -30.368 bonds (distance) P-C4' energy: -32.684 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -24.315 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: 8 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -338.135237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.135237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.567254 (E_RNA) where: Base-Base interactions energy: -212.786 where: short stacking energy: -91.342 Base-Backbone interact. energy: -1.140 local terms energy: -124.641640 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -20.658 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -326.206388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.206388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.563900 (E_RNA) where: Base-Base interactions energy: -202.946 where: short stacking energy: -90.734 Base-Backbone interact. energy: 0.981 local terms energy: -124.599021 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -25.164 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -284.778348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.778348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.120520 (E_RNA) where: Base-Base interactions energy: -181.125 where: short stacking energy: -77.545 Base-Backbone interact. energy: -0.586 local terms energy: -103.409878 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -22.263 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -11.319 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -485.275253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.275253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.453733 (E_RNA) where: Base-Base interactions energy: -336.386 where: short stacking energy: -152.122 Base-Backbone interact. energy: -0.064 local terms energy: -149.004067 where: bonds (distance) C4'-P energy: -34.046 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -41.670 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -489.174474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.174474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.361633 (E_RNA) where: Base-Base interactions energy: -330.756 where: short stacking energy: -143.899 Base-Backbone interact. energy: -0.414 local terms energy: -158.191582 where: bonds (distance) C4'-P energy: -32.923 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -27.464 tors. eta vs tors. theta energy: -38.256 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -456.601308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.601308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.409978 (E_RNA) where: Base-Base interactions energy: -307.687 where: short stacking energy: -139.999 Base-Backbone interact. energy: -0.024 local terms energy: -149.699635 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -40.814 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -456.756340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.756340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.886836 (E_RNA) where: Base-Base interactions energy: -329.382 where: short stacking energy: -119.407 Base-Backbone interact. energy: -0.290 local terms energy: -127.213931 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -34.439 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -415.923587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.923587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.225187 (E_RNA) where: Base-Base interactions energy: -275.759 where: short stacking energy: -116.939 Base-Backbone interact. energy: 0.032 local terms energy: -140.497613 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -32.026 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -34.355 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -410.681323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.681323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.936679 (E_RNA) where: Base-Base interactions energy: -268.832 where: short stacking energy: -114.017 Base-Backbone interact. energy: -0.175 local terms energy: -141.929353 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -36.839 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: 7 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -348.790346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.790346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.076231 (E_RNA) where: Base-Base interactions energy: -225.904 where: short stacking energy: -99.573 Base-Backbone interact. energy: -0.218 local terms energy: -122.954084 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -27.056 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -356.742655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.742655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.046367 (E_RNA) where: Base-Base interactions energy: -245.128 where: short stacking energy: -109.029 Base-Backbone interact. energy: -0.183 local terms energy: -111.734733 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -16.413 flat angles C4'-P-C4' energy: -20.687 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -32.063 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: 9, replica: 2 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -328.660585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.660585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.949570 (E_RNA) where: Base-Base interactions energy: -207.749 where: short stacking energy: -107.202 Base-Backbone interact. energy: -0.121 local terms energy: -121.078705 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -23.976 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: 4 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -315.541973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.541973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.233947 (E_RNA) where: Base-Base interactions energy: -203.875 where: short stacking energy: -85.683 Base-Backbone interact. energy: -0.581 local terms energy: -111.778227 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -17.906 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -497.885437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.885437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.032358 (E_RNA) where: Base-Base interactions energy: -329.172 where: short stacking energy: -138.521 Base-Backbone interact. energy: -0.530 local terms energy: -168.330367 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -35.880 flat angles P-C4'-P energy: -28.093 tors. eta vs tors. theta energy: -44.517 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: 124 Temperature: 0.950000 Total energy: -484.033311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.033311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.701904 (E_RNA) where: Base-Base interactions energy: -336.264 where: short stacking energy: -139.202 Base-Backbone interact. energy: -0.191 local terms energy: -148.247308 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -43.894 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -483.097252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.097252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.910395 (E_RNA) where: Base-Base interactions energy: -330.447 where: short stacking energy: -138.437 Base-Backbone interact. energy: -0.249 local terms energy: -153.214287 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -33.327 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -38.932 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -436.846698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.846698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.966651 (E_RNA) where: Base-Base interactions energy: -300.705 where: short stacking energy: -131.264 Base-Backbone interact. energy: 0.940 local terms energy: -137.202151 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -34.847 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -38.799 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: 124 Temperature: 1.100000 Total energy: -442.351735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.351735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.716578 (E_RNA) where: Base-Base interactions energy: -297.589 where: short stacking energy: -113.934 Base-Backbone interact. energy: 1.080 local terms energy: -146.207720 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -35.530 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: 9 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -401.610630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.610630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.874458 (E_RNA) where: Base-Base interactions energy: -258.514 where: short stacking energy: -120.854 Base-Backbone interact. energy: -1.438 local terms energy: -141.922269 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -34.829 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -37.909 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -376.823133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.823133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.202680 (E_RNA) where: Base-Base interactions energy: -254.707 where: short stacking energy: -116.393 Base-Backbone interact. energy: 0.276 local terms energy: -122.771201 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -29.414 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: 124 Temperature: 1.250000 Total energy: -332.855666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.855666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.173790 (E_RNA) where: Base-Base interactions energy: -208.075 where: short stacking energy: -90.001 Base-Backbone interact. energy: -0.171 local terms energy: -124.927337 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -26.952 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -333.540614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.540614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.373125 (E_RNA) where: Base-Base interactions energy: -225.232 where: short stacking energy: -110.553 Base-Backbone interact. energy: 1.787 local terms energy: -110.928005 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -12.726 tors. eta vs tors. theta energy: -26.301 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -296.848523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.848523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.041196 (E_RNA) where: Base-Base interactions energy: -201.245 where: short stacking energy: -93.080 Base-Backbone interact. energy: -0.546 local terms energy: -95.250406 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -18.204 flat angles P-C4'-P energy: -7.210 tors. eta vs tors. theta energy: -18.075 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: 1 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -484.618561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.618561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.994613 (E_RNA) where: Base-Base interactions energy: -329.773 where: short stacking energy: -141.514 Base-Backbone interact. energy: -0.591 local terms energy: -154.630822 where: bonds (distance) C4'-P energy: -29.102 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -41.134 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -499.324996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.324996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.839310 (E_RNA) where: Base-Base interactions energy: -344.593 where: short stacking energy: -143.462 Base-Backbone interact. energy: 0.555 local terms energy: -155.801297 where: bonds (distance) C4'-P energy: -31.233 bonds (distance) P-C4' energy: -33.524 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -45.835 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -466.535878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.535878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.848504 (E_RNA) where: Base-Base interactions energy: -324.970 where: short stacking energy: -136.529 Base-Backbone interact. energy: -0.140 local terms energy: -141.738511 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -38.932 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: 3 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -441.951338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.951338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.028421 (E_RNA) where: Base-Base interactions energy: -286.842 where: short stacking energy: -113.987 Base-Backbone interact. energy: 0.801 local terms energy: -155.987424 where: bonds (distance) C4'-P energy: -32.871 bonds (distance) P-C4' energy: -34.869 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -36.475 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -431.489049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.489049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.976728 (E_RNA) where: Base-Base interactions energy: -299.680 where: short stacking energy: -132.791 Base-Backbone interact. energy: -0.508 local terms energy: -131.788580 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -36.054 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -401.813697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.813697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.950910 (E_RNA) where: Base-Base interactions energy: -263.430 where: short stacking energy: -112.300 Base-Backbone interact. energy: -0.253 local terms energy: -138.267622 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -30.066 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -373.369022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.369022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.746358 (E_RNA) where: Base-Base interactions energy: -240.669 where: short stacking energy: -110.039 Base-Backbone interact. energy: 0.876 local terms energy: -133.953435 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -33.274 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: 4 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -367.214292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.214292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.229680 (E_RNA) where: Base-Base interactions energy: -240.920 where: short stacking energy: -101.445 Base-Backbone interact. energy: -0.466 local terms energy: -125.843386 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -24.843 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: 125 Temperature: 1.300000 Total energy: -354.429586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.429586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.928405 (E_RNA) where: Base-Base interactions energy: -237.901 where: short stacking energy: -102.714 Base-Backbone interact. energy: 1.906 local terms energy: -118.933706 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -18.291 flat angles C4'-P-C4' energy: -23.388 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -29.508 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -303.250156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.250156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.468185 (E_RNA) where: Base-Base interactions energy: -186.032 where: short stacking energy: -93.262 Base-Backbone interact. energy: 0.433 local terms energy: -117.869538 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -26.326 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: 1 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -493.190796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.190796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.534059 (E_RNA) where: Base-Base interactions energy: -334.430 where: short stacking energy: -136.863 Base-Backbone interact. energy: -0.307 local terms energy: -158.797591 where: bonds (distance) C4'-P energy: -34.615 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -40.477 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: 2, replica: 5 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -482.288685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.288685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.382358 (E_RNA) where: Base-Base interactions energy: -316.290 where: short stacking energy: -137.249 Base-Backbone interact. energy: -0.121 local terms energy: -165.970622 where: bonds (distance) C4'-P energy: -33.936 bonds (distance) P-C4' energy: -36.709 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -41.629 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -458.018161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.018161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.041470 (E_RNA) where: Base-Base interactions energy: -313.362 where: short stacking energy: -138.810 Base-Backbone interact. energy: 0.956 local terms energy: -145.634816 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -40.129 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -463.053893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.053893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.258453 (E_RNA) where: Base-Base interactions energy: -307.085 where: short stacking energy: -135.164 Base-Backbone interact. energy: -0.643 local terms energy: -155.531329 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -34.168 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -42.489 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -448.946321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.946321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.073390 (E_RNA) where: Base-Base interactions energy: -300.009 where: short stacking energy: -134.864 Base-Backbone interact. energy: -1.527 local terms energy: -147.537881 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -41.632 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: 9 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -408.286088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.286088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.667953 (E_RNA) where: Base-Base interactions energy: -270.779 where: short stacking energy: -118.929 Base-Backbone interact. energy: -0.025 local terms energy: -137.863936 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -36.756 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -409.721687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.721687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.070597 (E_RNA) where: Base-Base interactions energy: -285.105 where: short stacking energy: -116.901 Base-Backbone interact. energy: 0.314 local terms energy: -125.280145 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -34.921 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -373.910510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.910510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.172678 (E_RNA) where: Base-Base interactions energy: -246.413 where: short stacking energy: -118.886 Base-Backbone interact. energy: -0.142 local terms energy: -127.617705 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -32.690 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -307.688312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.688312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.802869 (E_RNA) where: Base-Base interactions energy: -185.861 where: short stacking energy: -86.855 Base-Backbone interact. energy: -0.526 local terms energy: -121.415236 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -21.633 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: 7 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -293.656376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.656376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.809174 (E_RNA) where: Base-Base interactions energy: -185.292 where: short stacking energy: -69.648 Base-Backbone interact. energy: -1.783 local terms energy: -106.733823 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -20.564 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -12.860 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: 127 Temperature: 0.900000 Total energy: -494.078587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.078587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.761208 (E_RNA) where: Base-Base interactions energy: -343.606 where: short stacking energy: -135.918 Base-Backbone interact. energy: -0.929 local terms energy: -150.225550 where: bonds (distance) C4'-P energy: -32.847 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -39.364 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: 2, replica: 5 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -475.321406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.321406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.575970 (E_RNA) where: Base-Base interactions energy: -326.180 where: short stacking energy: -141.900 Base-Backbone interact. energy: -0.834 local terms energy: -148.561885 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -39.833 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: 6 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -459.916970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.916970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.323909 (E_RNA) where: Base-Base interactions energy: -311.610 where: short stacking energy: -141.020 Base-Backbone interact. energy: -0.104 local terms energy: -148.610224 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -38.297 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: 4, replica: 3 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -438.740117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.740117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.742639 (E_RNA) where: Base-Base interactions energy: -295.613 where: short stacking energy: -125.398 Base-Backbone interact. energy: -0.348 local terms energy: -142.781726 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -35.357 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: 10 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -417.463452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.463452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.639006 (E_RNA) where: Base-Base interactions energy: -268.359 where: short stacking energy: -115.153 Base-Backbone interact. energy: -0.703 local terms energy: -148.576282 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -32.892 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: 127 Temperature: 1.150000 Total energy: -411.726526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.726526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.747658 (E_RNA) where: Base-Base interactions energy: -271.008 where: short stacking energy: -126.920 Base-Backbone interact. energy: 1.160 local terms energy: -141.899828 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -40.085 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: 4 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -436.545344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.545344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.656216 (E_RNA) where: Base-Base interactions energy: -289.204 where: short stacking energy: -120.330 Base-Backbone interact. energy: -0.070 local terms energy: -147.382805 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -33.641 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -34.798 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: 127 Temperature: 1.250000 Total energy: -370.731616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.731616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.429411 (E_RNA) where: Base-Base interactions energy: -232.710 where: short stacking energy: -97.434 Base-Backbone interact. energy: -0.125 local terms energy: -138.594415 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -30.081 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -308.332143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.332143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.482467 (E_RNA) where: Base-Base interactions energy: -192.445 where: short stacking energy: -94.948 Base-Backbone interact. energy: -0.539 local terms energy: -115.498859 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -31.860 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -21.132 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: 7 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -340.012259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.012259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.204318 (E_RNA) where: Base-Base interactions energy: -237.422 where: short stacking energy: -116.651 Base-Backbone interact. energy: 2.650 local terms energy: -105.432528 where: bonds (distance) C4'-P energy: -12.908 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -24.407 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -30.402 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: 5 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -487.333458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.333458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.538866 (E_RNA) where: Base-Base interactions energy: -325.135 where: short stacking energy: -139.895 Base-Backbone interact. energy: -0.685 local terms energy: -161.718743 where: bonds (distance) C4'-P energy: -29.338 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -35.458 flat angles P-C4'-P energy: -27.734 tors. eta vs tors. theta energy: -38.126 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: 1 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -491.572214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.572214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.756256 (E_RNA) where: Base-Base interactions energy: -336.515 where: short stacking energy: -147.995 Base-Backbone interact. energy: 0.091 local terms energy: -155.331767 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -35.879 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -43.597 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -444.050436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.050436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.615687 (E_RNA) where: Base-Base interactions energy: -287.375 where: short stacking energy: -128.234 Base-Backbone interact. energy: 0.416 local terms energy: -157.656563 where: bonds (distance) C4'-P energy: -31.501 bonds (distance) P-C4' energy: -36.710 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -37.008 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: 4, replica: 6 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -444.462875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.462875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.914429 (E_RNA) where: Base-Base interactions energy: -304.176 where: short stacking energy: -121.817 Base-Backbone interact. energy: 0.003 local terms energy: -140.741451 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -32.611 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: 5, replica: 10 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -426.285202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.285202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.545429 (E_RNA) where: Base-Base interactions energy: -286.255 where: short stacking energy: -123.002 Base-Backbone interact. energy: -0.434 local terms energy: -139.856171 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -35.921 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -435.338732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.338732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.568209 (E_RNA) where: Base-Base interactions energy: -283.200 where: short stacking energy: -109.527 Base-Backbone interact. energy: -0.265 local terms energy: -152.103321 where: bonds (distance) C4'-P energy: -28.166 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -37.420 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -398.180867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.180867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.722899 (E_RNA) where: Base-Base interactions energy: -270.086 where: short stacking energy: -115.423 Base-Backbone interact. energy: -0.196 local terms energy: -128.440804 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -34.886 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -25.249 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -356.530314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.530314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.554393 (E_RNA) where: Base-Base interactions energy: -237.934 where: short stacking energy: -99.186 Base-Backbone interact. energy: 0.049 local terms energy: -118.668995 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -23.947 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -29.193 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: 128 Temperature: 1.300000 Total energy: -320.457568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.457568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.669864 (E_RNA) where: Base-Base interactions energy: -205.611 where: short stacking energy: -89.353 Base-Backbone interact. energy: -0.853 local terms energy: -114.206595 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -20.311 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: 2 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -308.292848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.292848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.395754 (E_RNA) where: Base-Base interactions energy: -196.504 where: short stacking energy: -78.895 Base-Backbone interact. energy: -0.154 local terms energy: -111.737578 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -4.591 tors. eta vs tors. theta energy: -28.228 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: 5 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -498.708409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.708409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.174596 (E_RNA) where: Base-Base interactions energy: -337.423 where: short stacking energy: -149.070 Base-Backbone interact. energy: -0.553 local terms energy: -161.198305 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -36.570 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -39.073 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -472.428102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.428102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.806868 (E_RNA) where: Base-Base interactions energy: -310.529 where: short stacking energy: -151.928 Base-Backbone interact. energy: -0.060 local terms energy: -162.218297 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -32.612 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -48.114 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -466.833414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.833414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.048644 (E_RNA) where: Base-Base interactions energy: -320.747 where: short stacking energy: -143.926 Base-Backbone interact. energy: -0.720 local terms energy: -145.581215 where: bonds (distance) C4'-P energy: -31.167 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -43.561 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -443.627198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.627198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.763555 (E_RNA) where: Base-Base interactions energy: -303.356 where: short stacking energy: -128.140 Base-Backbone interact. energy: -0.594 local terms energy: -139.813681 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -36.169 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: 129 Temperature: 1.100000 Total energy: -384.063426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.063426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.397109 (E_RNA) where: Base-Base interactions energy: -261.485 where: short stacking energy: -114.089 Base-Backbone interact. energy: 0.469 local terms energy: -123.381878 where: bonds (distance) C4'-P energy: -27.429 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -31.445 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -409.511328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.511328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.832399 (E_RNA) where: Base-Base interactions energy: -285.691 where: short stacking energy: -116.254 Base-Backbone interact. energy: 1.474 local terms energy: -125.616252 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -22.870 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -33.531 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: 7, replica: 4 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -430.607340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.607340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.752245 (E_RNA) where: Base-Base interactions energy: -279.506 where: short stacking energy: -123.948 Base-Backbone interact. energy: -0.097 local terms energy: -151.149392 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -37.782 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -352.111991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.111991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.350956 (E_RNA) where: Base-Base interactions energy: -222.283 where: short stacking energy: -99.738 Base-Backbone interact. energy: -0.320 local terms energy: -129.748066 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -26.204 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: 7 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -333.655035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.655035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.742339 (E_RNA) where: Base-Base interactions energy: -209.177 where: short stacking energy: -95.851 Base-Backbone interact. energy: -0.420 local terms energy: -124.145111 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -23.087 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -295.610384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.610384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.850984 (E_RNA) where: Base-Base interactions energy: -185.371 where: short stacking energy: -80.609 Base-Backbone interact. energy: -0.346 local terms energy: -110.134103 where: bonds (distance) C4'-P energy: -30.215 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -3.614 tors. eta vs tors. theta energy: -22.409 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: 5 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -486.651022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.651022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.748529 (E_RNA) where: Base-Base interactions energy: -335.081 where: short stacking energy: -151.437 Base-Backbone interact. energy: 0.320 local terms energy: -151.987620 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -32.555 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -39.086 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: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -475.225370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.225370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.304466 (E_RNA) where: Base-Base interactions energy: -320.779 where: short stacking energy: -144.567 Base-Backbone interact. energy: -0.526 local terms energy: -153.999732 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -38.583 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: 6 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -450.824543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.824543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.064045 (E_RNA) where: Base-Base interactions energy: -299.933 where: short stacking energy: -125.039 Base-Backbone interact. energy: -0.361 local terms energy: -150.770450 where: bonds (distance) C4'-P energy: -32.883 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -34.968 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: 3 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -457.140064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.140064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.719333 (E_RNA) where: Base-Base interactions energy: -310.317 where: short stacking energy: -132.692 Base-Backbone interact. energy: -0.151 local terms energy: -147.250959 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -40.003 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -410.747123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.747123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.585235 (E_RNA) where: Base-Base interactions energy: -272.036 where: short stacking energy: -108.182 Base-Backbone interact. energy: 2.050 local terms energy: -141.599956 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -31.475 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -379.351771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.351771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.382339 (E_RNA) where: Base-Base interactions energy: -245.121 where: short stacking energy: -110.102 Base-Backbone interact. energy: -0.103 local terms energy: -134.158250 where: bonds (distance) C4'-P energy: -31.543 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -29.701 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: 4 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -406.518926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.518926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.936555 (E_RNA) where: Base-Base interactions energy: -271.418 where: short stacking energy: -100.333 Base-Backbone interact. energy: -0.340 local terms energy: -135.178314 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -28.658 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -353.237484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.237484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.160114 (E_RNA) where: Base-Base interactions energy: -230.950 where: short stacking energy: -105.776 Base-Backbone interact. energy: -0.775 local terms energy: -122.435136 where: bonds (distance) C4'-P energy: -14.170 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -29.118 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: 130 Temperature: 1.300000 Total energy: -300.038882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.038882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.650401 (E_RNA) where: Base-Base interactions energy: -179.194 where: short stacking energy: -95.357 Base-Backbone interact. energy: -0.186 local terms energy: -121.270942 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -24.613 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -329.823271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.823271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.280747 (E_RNA) where: Base-Base interactions energy: -203.620 where: short stacking energy: -83.311 Base-Backbone interact. energy: -0.872 local terms energy: -125.788154 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -20.157 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: 5 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -491.336160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.336160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.489275 (E_RNA) where: Base-Base interactions energy: -334.520 where: short stacking energy: -143.741 Base-Backbone interact. energy: -0.218 local terms energy: -156.751682 where: bonds (distance) C4'-P energy: -33.342 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -36.909 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -39.603 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -484.665404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.665404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.770840 (E_RNA) where: Base-Base interactions energy: -331.947 where: short stacking energy: -136.144 Base-Backbone interact. energy: -0.311 local terms energy: -152.513290 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -33.638 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -41.806 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: 6 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -439.052960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.052960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.373384 (E_RNA) where: Base-Base interactions energy: -295.270 where: short stacking energy: -132.423 Base-Backbone interact. energy: -0.258 local terms energy: -143.845617 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -39.522 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -443.901845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.901845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.030195 (E_RNA) where: Base-Base interactions energy: -288.794 where: short stacking energy: -126.636 Base-Backbone interact. energy: -0.171 local terms energy: -155.064834 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -27.145 tors. eta vs tors. theta energy: -40.277 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: 131 Temperature: 1.100000 Total energy: -429.287019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.287019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.152488 (E_RNA) where: Base-Base interactions energy: -293.782 where: short stacking energy: -116.171 Base-Backbone interact. energy: -0.419 local terms energy: -135.951028 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -28.331 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -435.647562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.647562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.762810 (E_RNA) where: Base-Base interactions energy: -291.863 where: short stacking energy: -121.071 Base-Backbone interact. energy: -0.416 local terms energy: -143.484040 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -36.360 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: 131 Temperature: 1.200000 Total energy: -398.350127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.350127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.685487 (E_RNA) where: Base-Base interactions energy: -273.776 where: short stacking energy: -126.039 Base-Backbone interact. energy: -0.110 local terms energy: -124.799818 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -23.725 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -33.678 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -391.350853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.350853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.488320 (E_RNA) where: Base-Base interactions energy: -248.410 where: short stacking energy: -106.952 Base-Backbone interact. energy: 1.732 local terms energy: -144.810209 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -36.888 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -36.624 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: 2 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -320.121934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.121934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.369256 (E_RNA) where: Base-Base interactions energy: -204.111 where: short stacking energy: -91.711 Base-Backbone interact. energy: -0.484 local terms energy: -115.774304 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -18.549 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: 10, replica: 7 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -302.828250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.828250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.065502 (E_RNA) where: Base-Base interactions energy: -187.647 where: short stacking energy: -88.360 Base-Backbone interact. energy: -0.548 local terms energy: -114.870060 where: bonds (distance) C4'-P energy: -29.871 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -24.687 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -16.018 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: 1 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -508.807818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.807818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.774037 (E_RNA) where: Base-Base interactions energy: -350.304 where: short stacking energy: -143.009 Base-Backbone interact. energy: -0.204 local terms energy: -159.265833 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -33.982 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -44.848 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: 2, replica: 5 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -478.854089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.854089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.925633 (E_RNA) where: Base-Base interactions energy: -320.491 where: short stacking energy: -142.498 Base-Backbone interact. energy: -0.093 local terms energy: -158.342357 where: bonds (distance) C4'-P energy: -32.304 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -44.167 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -450.559381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.559381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.298759 (E_RNA) where: Base-Base interactions energy: -306.802 where: short stacking energy: -136.094 Base-Backbone interact. energy: -1.278 local terms energy: -143.218419 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -39.186 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -426.150518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.150518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.605217 (E_RNA) where: Base-Base interactions energy: -277.009 where: short stacking energy: -111.232 Base-Backbone interact. energy: 0.534 local terms energy: -150.130443 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -33.290 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -32.468 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -430.700787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.700787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.215136 (E_RNA) where: Base-Base interactions energy: -280.733 where: short stacking energy: -120.082 Base-Backbone interact. energy: -0.186 local terms energy: -150.295837 where: bonds (distance) C4'-P energy: -32.662 bonds (distance) P-C4' energy: -32.356 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -37.537 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -404.249776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.249776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.491952 (E_RNA) where: Base-Base interactions energy: -274.712 where: short stacking energy: -112.096 Base-Backbone interact. energy: -1.696 local terms energy: -128.083632 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -28.230 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -390.773699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.773699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.115977 (E_RNA) where: Base-Base interactions energy: -249.235 where: short stacking energy: -111.207 Base-Backbone interact. energy: -1.395 local terms energy: -140.486021 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -31.996 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -29.715 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: 8, replica: 8 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -374.348458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.348458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.535789 (E_RNA) where: Base-Base interactions energy: -260.948 where: short stacking energy: -111.832 Base-Backbone interact. energy: -1.001 local terms energy: -112.586623 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -30.950 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: 2 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -334.208873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.208873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.486164 (E_RNA) where: Base-Base interactions energy: -225.248 where: short stacking energy: -100.572 Base-Backbone interact. energy: -0.219 local terms energy: -109.018887 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -22.993 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: 10, replica: 7 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -314.676624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.676624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.090603 (E_RNA) where: Base-Base interactions energy: -204.624 where: short stacking energy: -93.103 Base-Backbone interact. energy: 6.133 local terms energy: -116.599755 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -17.271 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -26.936 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -511.179006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.179006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.339142 (E_RNA) where: Base-Base interactions energy: -361.264 where: short stacking energy: -144.199 Base-Backbone interact. energy: -1.145 local terms energy: -148.929836 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -46.987 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -457.102039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.102039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.596425 (E_RNA) where: Base-Base interactions energy: -314.553 where: short stacking energy: -128.128 Base-Backbone interact. energy: -0.388 local terms energy: -142.655509 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -34.929 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -451.705670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.705670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.091667 (E_RNA) where: Base-Base interactions energy: -295.250 where: short stacking energy: -130.534 Base-Backbone interact. energy: -0.287 local terms energy: -156.554332 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -42.108 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -442.732739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.732739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.907318 (E_RNA) where: Base-Base interactions energy: -304.007 where: short stacking energy: -135.136 Base-Backbone interact. energy: -0.067 local terms energy: -138.833352 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -41.526 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: 4 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -428.998264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.998264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.597346 (E_RNA) where: Base-Base interactions energy: -286.778 where: short stacking energy: -124.866 Base-Backbone interact. energy: 1.038 local terms energy: -143.856906 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -32.918 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -35.378 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -389.500589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.500589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.548095 (E_RNA) where: Base-Base interactions energy: -255.743 where: short stacking energy: -116.917 Base-Backbone interact. energy: -0.768 local terms energy: -133.037602 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -28.077 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: 10 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -379.871530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.871530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.223515 (E_RNA) where: Base-Base interactions energy: -254.896 where: short stacking energy: -106.284 Base-Backbone interact. energy: -0.120 local terms energy: -125.207251 where: bonds (distance) C4'-P energy: -31.376 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -0.993 tors. eta vs tors. theta energy: -37.910 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: 2 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -344.678062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.678062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.698508 (E_RNA) where: Base-Base interactions energy: -222.700 where: short stacking energy: -101.256 Base-Backbone interact. energy: -0.172 local terms energy: -121.826365 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -24.106 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -23.378 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: 8 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -324.991306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.991306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.091476 (E_RNA) where: Base-Base interactions energy: -217.118 where: short stacking energy: -96.025 Base-Backbone interact. energy: -0.393 local terms energy: -107.580640 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -17.976 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -16.319 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: 7 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -290.315768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.315768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.662979 (E_RNA) where: Base-Base interactions energy: -178.671 where: short stacking energy: -85.295 Base-Backbone interact. energy: -1.602 local terms energy: -110.389863 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -16.286 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -514.909385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.909385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.797658 (E_RNA) where: Base-Base interactions energy: -358.114 where: short stacking energy: -145.943 Base-Backbone interact. energy: 1.461 local terms energy: -159.145086 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -45.371 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -467.810985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.810985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.897837 (E_RNA) where: Base-Base interactions energy: -306.782 where: short stacking energy: -135.947 Base-Backbone interact. energy: -0.898 local terms energy: -160.217921 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -33.469 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -44.724 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -458.040715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.040715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.412967 (E_RNA) where: Base-Base interactions energy: -313.845 where: short stacking energy: -124.007 Base-Backbone interact. energy: 0.390 local terms energy: -144.958342 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -35.010 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -457.987049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.987049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.146485 (E_RNA) where: Base-Base interactions energy: -301.711 where: short stacking energy: -129.997 Base-Backbone interact. energy: -0.523 local terms energy: -155.911933 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -34.447 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -38.477 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: 4 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -422.156746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.156746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.990005 (E_RNA) where: Base-Base interactions energy: -278.019 where: short stacking energy: -117.353 Base-Backbone interact. energy: 3.591 local terms energy: -148.562012 where: bonds (distance) C4'-P energy: -31.882 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -34.779 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -32.069 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -402.021987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.021987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.140947 (E_RNA) where: Base-Base interactions energy: -264.138 where: short stacking energy: -120.528 Base-Backbone interact. energy: -0.399 local terms energy: -137.603780 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -35.104 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: 2 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -356.453495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.453495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.805417 (E_RNA) where: Base-Base interactions energy: -234.850 where: short stacking energy: -116.252 Base-Backbone interact. energy: -0.203 local terms energy: -121.752887 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -27.976 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: 10 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -340.446980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.446980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.496193 (E_RNA) where: Base-Base interactions energy: -214.863 where: short stacking energy: -106.801 Base-Backbone interact. energy: -0.278 local terms energy: -125.355761 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -29.090 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -317.608978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.608978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.759229 (E_RNA) where: Base-Base interactions energy: -205.690 where: short stacking energy: -99.631 Base-Backbone interact. energy: -0.592 local terms energy: -111.477220 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -18.423 flat angles C4'-P-C4' energy: -23.285 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -26.263 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: 8 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -325.305203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.305203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.439896 (E_RNA) where: Base-Base interactions energy: -211.769 where: short stacking energy: -100.833 Base-Backbone interact. energy: 1.856 local terms energy: -115.526401 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -27.510 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -518.467106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.467106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.810090 (E_RNA) where: Base-Base interactions energy: -355.303 where: short stacking energy: -148.253 Base-Backbone interact. energy: -0.765 local terms energy: -162.742208 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -33.095 flat angles C4'-P-C4' energy: -35.555 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -44.260 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: 2, replica: 9 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -467.998287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.998287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.567762 (E_RNA) where: Base-Base interactions energy: -320.638 where: short stacking energy: -146.046 Base-Backbone interact. energy: -0.410 local terms energy: -147.519791 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -34.541 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: 3, replica: 5 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -455.593764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.593764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.084742 (E_RNA) where: Base-Base interactions energy: -297.682 where: short stacking energy: -137.501 Base-Backbone interact. energy: -0.094 local terms energy: -158.308555 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -35.677 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -46.959 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: 6 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -456.768393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.768393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.415305 (E_RNA) where: Base-Base interactions energy: -305.048 where: short stacking energy: -134.812 Base-Backbone interact. energy: 0.823 local terms energy: -153.190164 where: bonds (distance) C4'-P energy: -34.105 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -37.195 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -436.213673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.213673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.269365 (E_RNA) where: Base-Base interactions energy: -294.584 where: short stacking energy: -116.361 Base-Backbone interact. energy: -0.344 local terms energy: -141.341461 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -35.332 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -424.881299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.881299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.481176 (E_RNA) where: Base-Base interactions energy: -285.281 where: short stacking energy: -120.607 Base-Backbone interact. energy: -0.583 local terms energy: -139.617516 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -42.162 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -349.232550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.232550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.469371 (E_RNA) where: Base-Base interactions energy: -216.013 where: short stacking energy: -100.885 Base-Backbone interact. energy: -0.226 local terms energy: -133.230315 where: bonds (distance) C4'-P energy: -31.318 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -26.077 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: 10 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -361.413020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.413020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.443672 (E_RNA) where: Base-Base interactions energy: -234.131 where: short stacking energy: -106.428 Base-Backbone interact. energy: -1.941 local terms energy: -125.372031 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -24.509 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: 7 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -293.235828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.235828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.418319 (E_RNA) where: Base-Base interactions energy: -191.814 where: short stacking energy: -74.821 Base-Backbone interact. energy: 1.927 local terms energy: -103.531214 where: bonds (distance) C4'-P energy: -32.589 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -18.832 flat angles P-C4'-P energy: -10.847 tors. eta vs tors. theta energy: -17.755 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: 8 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -294.068915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.068915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.272327 (E_RNA) where: Base-Base interactions energy: -182.016 where: short stacking energy: -81.693 Base-Backbone interact. energy: -0.244 local terms energy: -112.012791 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -11.358 tors. eta vs tors. theta energy: -15.967 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -509.026746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.026746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.927565 (E_RNA) where: Base-Base interactions energy: -347.554 where: short stacking energy: -142.320 Base-Backbone interact. energy: -0.991 local terms energy: -161.382465 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -45.614 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -469.223903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.223903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.617017 (E_RNA) where: Base-Base interactions energy: -321.128 where: short stacking energy: -139.495 Base-Backbone interact. energy: -0.497 local terms energy: -147.992359 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -39.998 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: 5 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -470.204028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.204028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.293703 (E_RNA) where: Base-Base interactions energy: -319.590 where: short stacking energy: -142.280 Base-Backbone interact. energy: -0.512 local terms energy: -150.192312 where: bonds (distance) C4'-P energy: -31.974 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -41.079 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -442.508179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.508179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.275467 (E_RNA) where: Base-Base interactions energy: -294.910 where: short stacking energy: -127.829 Base-Backbone interact. energy: 0.639 local terms energy: -149.004243 where: bonds (distance) C4'-P energy: -34.965 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -34.773 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -436.371677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.371677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.475450 (E_RNA) where: Base-Base interactions energy: -302.218 where: short stacking energy: -130.132 Base-Backbone interact. energy: -0.163 local terms energy: -134.094943 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -33.065 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: 3 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -428.157061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.157061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.754498 (E_RNA) where: Base-Base interactions energy: -286.923 where: short stacking energy: -129.773 Base-Backbone interact. energy: -0.136 local terms energy: -141.695323 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -38.484 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -349.878839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.878839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.094296 (E_RNA) where: Base-Base interactions energy: -218.540 where: short stacking energy: -95.638 Base-Backbone interact. energy: -0.305 local terms energy: -131.249184 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -27.585 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -342.274072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.274072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.356304 (E_RNA) where: Base-Base interactions energy: -230.990 where: short stacking energy: -99.904 Base-Backbone interact. energy: 0.742 local terms energy: -112.107901 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -22.380 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: 8 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -305.040304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.040304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.267418 (E_RNA) where: Base-Base interactions energy: -184.532 where: short stacking energy: -90.277 Base-Backbone interact. energy: -0.300 local terms energy: -120.436186 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -20.758 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -322.033640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.033640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.130895 (E_RNA) where: Base-Base interactions energy: -217.471 where: short stacking energy: -89.950 Base-Backbone interact. energy: -0.160 local terms energy: -104.499324 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -18.771 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -26.813 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -505.153839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.153839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.234534 (E_RNA) where: Base-Base interactions energy: -341.170 where: short stacking energy: -146.066 Base-Backbone interact. energy: -0.220 local terms energy: -163.843835 where: bonds (distance) C4'-P energy: -31.570 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -35.672 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -44.079 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -475.396759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.396759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.949033 (E_RNA) where: Base-Base interactions energy: -326.575 where: short stacking energy: -140.024 Base-Backbone interact. energy: -0.634 local terms energy: -148.739163 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -40.261 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -460.977857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.977857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.015725 (E_RNA) where: Base-Base interactions energy: -303.031 where: short stacking energy: -137.337 Base-Backbone interact. energy: -0.356 local terms energy: -157.629162 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -33.077 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -44.598 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -463.699159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.699159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.755191 (E_RNA) where: Base-Base interactions energy: -309.122 where: short stacking energy: -140.751 Base-Backbone interact. energy: -0.144 local terms energy: -154.489995 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -33.491 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -36.936 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: 137 Temperature: 1.100000 Total energy: -444.769718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.769718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.256572 (E_RNA) where: Base-Base interactions energy: -308.217 where: short stacking energy: -132.272 Base-Backbone interact. energy: 0.570 local terms energy: -137.609321 where: bonds (distance) C4'-P energy: -20.602 bonds (distance) P-C4' energy: -34.729 flat angles C4'-P-C4' energy: -25.602 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -37.734 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: 6, replica: 3 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -411.621271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.621271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.993979 (E_RNA) where: Base-Base interactions energy: -279.277 where: short stacking energy: -120.886 Base-Backbone interact. energy: -0.428 local terms energy: -132.289423 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -29.441 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -353.020467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.020467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.265304 (E_RNA) where: Base-Base interactions energy: -227.339 where: short stacking energy: -109.202 Base-Backbone interact. energy: -0.776 local terms energy: -125.149658 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -25.141 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -310.004662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.004662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.142580 (E_RNA) where: Base-Base interactions energy: -196.469 where: short stacking energy: -85.306 Base-Backbone interact. energy: 0.162 local terms energy: -113.835918 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -24.994 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -313.304064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.304064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.600702 (E_RNA) where: Base-Base interactions energy: -188.172 where: short stacking energy: -82.168 Base-Backbone interact. energy: -0.996 local terms energy: -124.432465 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -34.016 flat angles C4'-P-C4' energy: -22.688 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -20.038 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -314.854098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.854098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.477598 (E_RNA) where: Base-Base interactions energy: -209.890 where: short stacking energy: -95.351 Base-Backbone interact. energy: -1.249 local terms energy: -104.338108 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -19.087 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -475.849234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.849234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.283052 (E_RNA) where: Base-Base interactions energy: -322.306 where: short stacking energy: -130.395 Base-Backbone interact. energy: 0.317 local terms energy: -154.294650 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -27.283 tors. eta vs tors. theta energy: -37.379 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: 2, replica: 1 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -493.311724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.311724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.569093 (E_RNA) where: Base-Base interactions energy: -339.204 where: short stacking energy: -141.149 Base-Backbone interact. energy: -0.149 local terms energy: -154.215554 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -49.142 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: 5 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -459.731016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.731016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.134947 (E_RNA) where: Base-Base interactions energy: -317.376 where: short stacking energy: -141.454 Base-Backbone interact. energy: 0.307 local terms energy: -143.065392 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -13.213 tors. eta vs tors. theta energy: -44.576 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -446.514800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.514800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.804951 (E_RNA) where: Base-Base interactions energy: -294.186 where: short stacking energy: -127.918 Base-Backbone interact. energy: -0.010 local terms energy: -152.608987 where: bonds (distance) C4'-P energy: -31.415 bonds (distance) P-C4' energy: -34.163 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -38.151 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: 4 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -434.959684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.959684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.240418 (E_RNA) where: Base-Base interactions energy: -306.879 where: short stacking energy: -126.402 Base-Backbone interact. energy: -0.117 local terms energy: -128.243725 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -31.535 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: 138 Temperature: 1.150000 Total energy: -412.651168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.651168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.800934 (E_RNA) where: Base-Base interactions energy: -273.274 where: short stacking energy: -122.303 Base-Backbone interact. energy: -0.080 local terms energy: -139.446266 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -36.711 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: 2 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -371.237966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.237966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.398090 (E_RNA) where: Base-Base interactions energy: -232.300 where: short stacking energy: -110.988 Base-Backbone interact. energy: -0.361 local terms energy: -138.736453 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -31.810 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -336.680953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.680953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.798058 (E_RNA) where: Base-Base interactions energy: -219.832 where: short stacking energy: -103.897 Base-Backbone interact. energy: -2.197 local terms energy: -114.768914 where: bonds (distance) C4'-P energy: -22.564 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -19.954 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -22.148 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: 7 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -312.815934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.815934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.071509 (E_RNA) where: Base-Base interactions energy: -191.739 where: short stacking energy: -80.456 Base-Backbone interact. energy: -0.019 local terms energy: -121.313370 where: bonds (distance) C4'-P energy: -32.838 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -14.086 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -296.023395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.023395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.262311 (E_RNA) where: Base-Base interactions energy: -186.769 where: short stacking energy: -87.302 Base-Backbone interact. energy: -0.131 local terms energy: -109.361979 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -16.426 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -487.685736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.685736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.970891 (E_RNA) where: Base-Base interactions energy: -333.413 where: short stacking energy: -152.728 Base-Backbone interact. energy: -2.140 local terms energy: -152.418099 where: bonds (distance) C4'-P energy: -30.714 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -44.117 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -473.381785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.381785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.724939 (E_RNA) where: Base-Base interactions energy: -314.305 where: short stacking energy: -145.404 Base-Backbone interact. energy: -0.188 local terms energy: -159.231943 where: bonds (distance) C4'-P energy: -35.834 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -45.112 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -498.980501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.980501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.363396 (E_RNA) where: Base-Base interactions energy: -348.241 where: short stacking energy: -142.989 Base-Backbone interact. energy: 0.155 local terms energy: -151.277323 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -43.310 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -426.652873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.652873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.949048 (E_RNA) where: Base-Base interactions energy: -279.041 where: short stacking energy: -121.189 Base-Backbone interact. energy: -3.448 local terms energy: -144.460145 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -36.159 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -434.711860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.711860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.106975 (E_RNA) where: Base-Base interactions energy: -292.748 where: short stacking energy: -134.564 Base-Backbone interact. energy: -0.716 local terms energy: -141.642256 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -35.111 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -426.468074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.468074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.833180 (E_RNA) where: Base-Base interactions energy: -288.055 where: short stacking energy: -126.004 Base-Backbone interact. energy: -0.223 local terms energy: -138.555441 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -38.548 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: 2 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -390.016977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.016977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.166243 (E_RNA) where: Base-Base interactions energy: -267.763 where: short stacking energy: -105.880 Base-Backbone interact. energy: 0.388 local terms energy: -122.791214 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -27.722 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: 7 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -308.537573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.537573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.684719 (E_RNA) where: Base-Base interactions energy: -196.917 where: short stacking energy: -87.992 Base-Backbone interact. energy: 3.765 local terms energy: -115.532911 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -21.597 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -25.537 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -310.424633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.424633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.569559 (E_RNA) where: Base-Base interactions energy: -194.250 where: short stacking energy: -92.198 Base-Backbone interact. energy: -0.181 local terms energy: -116.139261 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -32.499 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -20.175 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -320.755512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.755512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.787889 (E_RNA) where: Base-Base interactions energy: -221.292 where: short stacking energy: -100.147 Base-Backbone interact. energy: -0.095 local terms energy: -99.401014 where: bonds (distance) C4'-P energy: -13.960 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -21.727 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -20.683 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: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -481.049507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.049507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.274393 (E_RNA) where: Base-Base interactions energy: -327.818 where: short stacking energy: -149.620 Base-Backbone interact. energy: -0.120 local terms energy: -153.336808 where: bonds (distance) C4'-P energy: -33.108 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -42.683 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: 9 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -505.654628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.654628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.937891 (E_RNA) where: Base-Base interactions energy: -340.741 where: short stacking energy: -146.369 Base-Backbone interact. energy: -0.920 local terms energy: -164.277064 where: bonds (distance) C4'-P energy: -32.154 bonds (distance) P-C4' energy: -31.850 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -45.319 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -496.931053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.931053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.794574 (E_RNA) where: Base-Base interactions energy: -349.796 where: short stacking energy: -136.737 Base-Backbone interact. energy: -0.069 local terms energy: -147.929553 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -44.384 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: 4 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -437.356700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.356700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.699548 (E_RNA) where: Base-Base interactions energy: -296.907 where: short stacking energy: -115.130 Base-Backbone interact. energy: -2.176 local terms energy: -138.616856 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -29.032 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -434.101573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.101573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.235027 (E_RNA) where: Base-Base interactions energy: -301.738 where: short stacking energy: -121.765 Base-Backbone interact. energy: -0.072 local terms energy: -132.424153 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -20.247 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -41.856 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: 140 Temperature: 1.150000 Total energy: -423.593788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.593788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.901662 (E_RNA) where: Base-Base interactions energy: -275.774 where: short stacking energy: -121.929 Base-Backbone interact. energy: 0.018 local terms energy: -148.145873 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -38.999 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: 2 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -398.013897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.013897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.321117 (E_RNA) where: Base-Base interactions energy: -271.742 where: short stacking energy: -114.276 Base-Backbone interact. energy: -0.513 local terms energy: -126.065702 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -28.483 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -339.833982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.833982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.144117 (E_RNA) where: Base-Base interactions energy: -224.392 where: short stacking energy: -100.483 Base-Backbone interact. energy: -1.152 local terms energy: -114.599993 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -32.830 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -9.205 tors. eta vs tors. theta energy: -20.760 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -306.829587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.829587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.095222 (E_RNA) where: Base-Base interactions energy: -197.459 where: short stacking energy: -86.459 Base-Backbone interact. energy: -0.345 local terms energy: -109.292039 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -20.436 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -303.109758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.109758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.326422 (E_RNA) where: Base-Base interactions energy: -187.799 where: short stacking energy: -92.988 Base-Backbone interact. energy: -2.829 local terms energy: -112.698720 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -16.257 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -485.325960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.325960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.527143 (E_RNA) where: Base-Base interactions energy: -334.855 where: short stacking energy: -154.696 Base-Backbone interact. energy: -0.284 local terms energy: -150.387599 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -44.260 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: 9 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -496.309384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.309384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.491429 (E_RNA) where: Base-Base interactions energy: -333.000 where: short stacking energy: -149.506 Base-Backbone interact. energy: -0.735 local terms energy: -162.756183 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -28.811 tors. eta vs tors. theta energy: -44.564 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -484.049837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.049837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.063782 (E_RNA) where: Base-Base interactions energy: -338.282 where: short stacking energy: -142.050 Base-Backbone interact. energy: -0.070 local terms energy: -145.711840 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -42.996 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: 4 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -448.378018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.378018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.960512 (E_RNA) where: Base-Base interactions energy: -305.615 where: short stacking energy: -120.243 Base-Backbone interact. energy: -0.278 local terms energy: -143.067632 where: bonds (distance) C4'-P energy: -30.805 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -33.393 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -429.589246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.589246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.166718 (E_RNA) where: Base-Base interactions energy: -291.209 where: short stacking energy: -120.537 Base-Backbone interact. energy: -0.582 local terms energy: -138.375855 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -32.300 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -419.775828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.775828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.855502 (E_RNA) where: Base-Base interactions energy: -285.647 where: short stacking energy: -119.316 Base-Backbone interact. energy: -0.241 local terms energy: -133.967539 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -19.605 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -40.779 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -412.412905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.412905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.690177 (E_RNA) where: Base-Base interactions energy: -295.979 where: short stacking energy: -122.050 Base-Backbone interact. energy: -0.850 local terms energy: -115.861359 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -21.709 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -29.003 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -340.483755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.483755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.878287 (E_RNA) where: Base-Base interactions energy: -221.438 where: short stacking energy: -101.841 Base-Backbone interact. energy: 0.345 local terms energy: -119.785236 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -29.459 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: 7 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -348.035734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.035734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.061550 (E_RNA) where: Base-Base interactions energy: -233.740 where: short stacking energy: -97.037 Base-Backbone interact. energy: 1.463 local terms energy: -115.784816 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -24.035 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: 8 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -289.412797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.412797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.734099 (E_RNA) where: Base-Base interactions energy: -181.510 where: short stacking energy: -90.866 Base-Backbone interact. energy: -0.878 local terms energy: -107.345650 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -22.143 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -25.060 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -508.940355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.940355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.634262 (E_RNA) where: Base-Base interactions energy: -355.311 where: short stacking energy: -147.059 Base-Backbone interact. energy: -1.127 local terms energy: -153.196023 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -41.561 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -479.056513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.056513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.398667 (E_RNA) where: Base-Base interactions energy: -317.627 where: short stacking energy: -144.510 Base-Backbone interact. energy: -0.961 local terms energy: -160.811098 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -33.359 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -39.342 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -489.252464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.252464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.634143 (E_RNA) where: Base-Base interactions energy: -330.201 where: short stacking energy: -142.162 Base-Backbone interact. energy: -0.502 local terms energy: -158.930852 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -47.306 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: 4, replica: 4 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -457.505279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.505279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.652005 (E_RNA) where: Base-Base interactions energy: -307.054 where: short stacking energy: -130.736 Base-Backbone interact. energy: -0.838 local terms energy: -149.760175 where: bonds (distance) C4'-P energy: -33.074 bonds (distance) P-C4' energy: -31.581 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -37.660 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -441.844253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.844253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.948724 (E_RNA) where: Base-Base interactions energy: -295.718 where: short stacking energy: -123.585 Base-Backbone interact. energy: -0.051 local terms energy: -146.179788 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -31.492 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: 3 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -432.736672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.736672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.965287 (E_RNA) where: Base-Base interactions energy: -283.094 where: short stacking energy: -127.539 Base-Backbone interact. energy: -0.267 local terms energy: -149.604710 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -32.631 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -37.751 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -390.735928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.735928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.278015 (E_RNA) where: Base-Base interactions energy: -264.605 where: short stacking energy: -109.316 Base-Backbone interact. energy: -0.297 local terms energy: -126.375717 where: bonds (distance) C4'-P energy: -29.967 bonds (distance) P-C4' energy: -13.945 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -27.208 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -406.685591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.685591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.302391 (E_RNA) where: Base-Base interactions energy: -268.340 where: short stacking energy: -113.041 Base-Backbone interact. energy: -0.008 local terms energy: -138.954203 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -32.083 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -31.233 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: 8 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -330.800256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.800256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.941829 (E_RNA) where: Base-Base interactions energy: -216.846 where: short stacking energy: -89.579 Base-Backbone interact. energy: -0.183 local terms energy: -113.912590 where: bonds (distance) C4'-P energy: -30.256 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -15.780 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -324.148489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.148489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.330890 (E_RNA) where: Base-Base interactions energy: -218.450 where: short stacking energy: -92.139 Base-Backbone interact. energy: -1.205 local terms energy: -104.676329 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -8.508 tors. eta vs tors. theta energy: -22.888 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: 9 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -505.531667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.531667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.721925 (E_RNA) where: Base-Base interactions energy: -354.062 where: short stacking energy: -147.790 Base-Backbone interact. energy: 0.431 local terms energy: -152.091455 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -31.825 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -40.703 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -498.652511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.652511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.929985 (E_RNA) where: Base-Base interactions energy: -341.094 where: short stacking energy: -132.872 Base-Backbone interact. energy: -0.748 local terms energy: -157.088362 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -34.520 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -42.564 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: 3, replica: 5 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -460.962951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.962951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.193156 (E_RNA) where: Base-Base interactions energy: -326.032 where: short stacking energy: -130.403 Base-Backbone interact. energy: 0.795 local terms energy: -135.956329 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -35.722 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -447.701439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.701439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.095371 (E_RNA) where: Base-Base interactions energy: -300.600 where: short stacking energy: -143.814 Base-Backbone interact. energy: -0.054 local terms energy: -147.440865 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -31.469 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -41.511 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -428.397965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.397965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.822059 (E_RNA) where: Base-Base interactions energy: -291.025 where: short stacking energy: -120.079 Base-Backbone interact. energy: -1.016 local terms energy: -136.781135 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -32.967 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -25.387 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -424.915612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.915612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.407904 (E_RNA) where: Base-Base interactions energy: -285.501 where: short stacking energy: -129.071 Base-Backbone interact. energy: 4.081 local terms energy: -143.987911 where: bonds (distance) C4'-P energy: -32.291 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -37.953 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -378.493955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.493955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.552959 (E_RNA) where: Base-Base interactions energy: -248.058 where: short stacking energy: -116.171 Base-Backbone interact. energy: 0.303 local terms energy: -130.798311 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -26.415 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: 2 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -405.975882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.975882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.160209 (E_RNA) where: Base-Base interactions energy: -268.094 where: short stacking energy: -104.324 Base-Backbone interact. energy: -0.203 local terms energy: -137.862467 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -35.031 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -31.283 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: 8 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -315.055179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.055179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.456081 (E_RNA) where: Base-Base interactions energy: -209.642 where: short stacking energy: -86.102 Base-Backbone interact. energy: -0.904 local terms energy: -104.910153 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -21.818 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -15.290 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -330.747251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.747251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.808576 (E_RNA) where: Base-Base interactions energy: -224.173 where: short stacking energy: -98.009 Base-Backbone interact. energy: -0.675 local terms energy: -105.960967 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -17.844 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -25.874 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: 9 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -511.291981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.291981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.334258 (E_RNA) where: Base-Base interactions energy: -350.414 where: short stacking energy: -138.234 Base-Backbone interact. energy: -0.807 local terms energy: -160.113305 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -31.423 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -46.746 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: 1 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -492.696620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.696620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.772295 (E_RNA) where: Base-Base interactions energy: -338.911 where: short stacking energy: -150.044 Base-Backbone interact. energy: -0.218 local terms energy: -153.642953 where: bonds (distance) C4'-P energy: -31.612 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -43.889 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: 5 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -482.227694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.227694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.858960 (E_RNA) where: Base-Base interactions energy: -332.102 where: short stacking energy: -130.958 Base-Backbone interact. energy: -0.159 local terms energy: -150.597774 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -39.178 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -446.308786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.308786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.629326 (E_RNA) where: Base-Base interactions energy: -303.028 where: short stacking energy: -125.670 Base-Backbone interact. energy: -0.926 local terms energy: -142.674811 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -31.916 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -36.697 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: 3 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -438.987155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.987155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.577565 (E_RNA) where: Base-Base interactions energy: -295.447 where: short stacking energy: -122.179 Base-Backbone interact. energy: -0.316 local terms energy: -143.813739 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -36.679 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: 144 Temperature: 1.150000 Total energy: -407.655314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.655314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.195349 (E_RNA) where: Base-Base interactions energy: -280.551 where: short stacking energy: -125.053 Base-Backbone interact. energy: 0.627 local terms energy: -128.271935 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -32.913 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: 7, replica: 2 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -409.641498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.641498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.130842 (E_RNA) where: Base-Base interactions energy: -272.705 where: short stacking energy: -108.442 Base-Backbone interact. energy: -0.031 local terms energy: -137.393885 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -30.548 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: 8, replica: 10 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -379.714457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.714457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.780485 (E_RNA) where: Base-Base interactions energy: -256.195 where: short stacking energy: -103.804 Base-Backbone interact. energy: -0.126 local terms energy: -123.459851 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -13.140 tors. eta vs tors. theta energy: -32.124 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: 8 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -324.715064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.715064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.973165 (E_RNA) where: Base-Base interactions energy: -210.656 where: short stacking energy: -89.765 Base-Backbone interact. energy: 1.167 local terms energy: -115.483945 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -21.919 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: 7 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -318.006181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.006181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.311564 (E_RNA) where: Base-Base interactions energy: -199.963 where: short stacking energy: -74.308 Base-Backbone interact. energy: -0.419 local terms energy: -117.928689 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -24.193 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: 9 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -504.591674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.591674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.915127 (E_RNA) where: Base-Base interactions energy: -331.071 where: short stacking energy: -144.458 Base-Backbone interact. energy: -0.600 local terms energy: -173.244399 where: bonds (distance) C4'-P energy: -33.294 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -36.197 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -45.998 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -496.349649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.349649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.784177 (E_RNA) where: Base-Base interactions energy: -333.034 where: short stacking energy: -138.362 Base-Backbone interact. energy: -0.094 local terms energy: -163.656121 where: bonds (distance) C4'-P energy: -30.951 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -45.232 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -473.534320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.534320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.850010 (E_RNA) where: Base-Base interactions energy: -307.240 where: short stacking energy: -140.860 Base-Backbone interact. energy: -0.004 local terms energy: -166.605589 where: bonds (distance) C4'-P energy: -33.012 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -36.748 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -45.737 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -445.856072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.856072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.418872 (E_RNA) where: Base-Base interactions energy: -300.457 where: short stacking energy: -125.427 Base-Backbone interact. energy: -0.024 local terms energy: -145.938253 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -39.078 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -439.627299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.627299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.118892 (E_RNA) where: Base-Base interactions energy: -296.290 where: short stacking energy: -135.517 Base-Backbone interact. energy: -0.427 local terms energy: -143.401588 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -35.759 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -39.949 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -419.062438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.062438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.829568 (E_RNA) where: Base-Base interactions energy: -287.426 where: short stacking energy: -125.101 Base-Backbone interact. energy: -0.175 local terms energy: -132.228434 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -34.301 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -391.327143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.327143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.425799 (E_RNA) where: Base-Base interactions energy: -254.494 where: short stacking energy: -110.425 Base-Backbone interact. energy: 0.948 local terms energy: -137.880508 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -32.642 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: 10 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -346.965987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.965987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.341089 (E_RNA) where: Base-Base interactions energy: -226.643 where: short stacking energy: -95.450 Base-Backbone interact. energy: 0.444 local terms energy: -121.142396 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -27.972 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: 8 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -317.706607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.706607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.937069 (E_RNA) where: Base-Base interactions energy: -198.700 where: short stacking energy: -88.974 Base-Backbone interact. energy: -0.397 local terms energy: -118.840065 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -22.329 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -328.304395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.304395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.447693 (E_RNA) where: Base-Base interactions energy: -205.918 where: short stacking energy: -92.062 Base-Backbone interact. energy: 0.252 local terms energy: -122.781485 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -25.502 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -500.189919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.189919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.236200 (E_RNA) where: Base-Base interactions energy: -339.657 where: short stacking energy: -153.080 Base-Backbone interact. energy: -1.361 local terms energy: -159.218605 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -46.973 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: 1 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -485.514954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.514954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.218607 (E_RNA) where: Base-Base interactions energy: -332.110 where: short stacking energy: -138.605 Base-Backbone interact. energy: -0.812 local terms energy: -153.296422 where: bonds (distance) C4'-P energy: -32.685 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -43.634 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -477.720557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.720557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.901183 (E_RNA) where: Base-Base interactions energy: -324.493 where: short stacking energy: -137.377 Base-Backbone interact. energy: -0.212 local terms energy: -153.195558 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -40.407 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: 3 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -461.544777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.544777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.060309 (E_RNA) where: Base-Base interactions energy: -314.122 where: short stacking energy: -134.154 Base-Backbone interact. energy: -0.165 local terms energy: -147.773220 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -38.914 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -419.895399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.895399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.059492 (E_RNA) where: Base-Base interactions energy: -281.238 where: short stacking energy: -120.260 Base-Backbone interact. energy: -0.154 local terms energy: -138.666844 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -32.129 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -30.877 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -430.523550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.523550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.480590 (E_RNA) where: Base-Base interactions energy: -285.539 where: short stacking energy: -125.289 Base-Backbone interact. energy: -0.063 local terms energy: -145.877771 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -37.530 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -380.114228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.114228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.225040 (E_RNA) where: Base-Base interactions energy: -248.980 where: short stacking energy: -103.492 Base-Backbone interact. energy: 0.670 local terms energy: -131.914522 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -31.628 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -27.371 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: 4 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -391.116064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.116064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.583694 (E_RNA) where: Base-Base interactions energy: -281.099 where: short stacking energy: -114.494 Base-Backbone interact. energy: 1.540 local terms energy: -112.024076 where: bonds (distance) C4'-P energy: -14.407 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -31.002 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: 8 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -299.330887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.330887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.383819 (E_RNA) where: Base-Base interactions energy: -189.104 where: short stacking energy: -87.825 Base-Backbone interact. energy: -0.799 local terms energy: -109.481563 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -15.854 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: 7 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -338.670819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.670819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.686917 (E_RNA) where: Base-Base interactions energy: -220.458 where: short stacking energy: -100.485 Base-Backbone interact. energy: -1.180 local terms energy: -117.049849 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -26.681 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -504.735207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.735207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.071278 (E_RNA) where: Base-Base interactions energy: -340.366 where: short stacking energy: -147.641 Base-Backbone interact. energy: -1.482 local terms energy: -163.222932 where: bonds (distance) C4'-P energy: -31.583 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -36.288 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -44.650 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: 2, replica: 5 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -483.508412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.508412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.029836 (E_RNA) where: Base-Base interactions energy: -347.041 where: short stacking energy: -134.703 Base-Backbone interact. energy: -0.146 local terms energy: -136.843084 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -35.670 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: 3, replica: 1 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -463.306039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.306039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.118892 (E_RNA) where: Base-Base interactions energy: -303.014 where: short stacking energy: -136.321 Base-Backbone interact. energy: -0.291 local terms energy: -160.813454 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -33.677 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -43.021 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -434.176228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.176228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.183114 (E_RNA) where: Base-Base interactions energy: -297.159 where: short stacking energy: -121.092 Base-Backbone interact. energy: 1.426 local terms energy: -139.450379 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -26.289 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: 5, replica: 3 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -445.633320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.633320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.930041 (E_RNA) where: Base-Base interactions energy: -301.464 where: short stacking energy: -131.886 Base-Backbone interact. energy: 2.116 local terms energy: -146.582173 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -37.710 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -445.424018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.424018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.910750 (E_RNA) where: Base-Base interactions energy: -297.925 where: short stacking energy: -121.299 Base-Backbone interact. energy: -0.202 local terms energy: -147.783975 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -39.944 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: 10 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -376.787341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.787341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.375513 (E_RNA) where: Base-Base interactions energy: -256.985 where: short stacking energy: -113.462 Base-Backbone interact. energy: 0.252 local terms energy: -120.641981 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -17.345 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -30.879 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -389.788680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.788680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.964502 (E_RNA) where: Base-Base interactions energy: -258.143 where: short stacking energy: -91.315 Base-Backbone interact. energy: -0.076 local terms energy: -131.746185 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -34.699 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: 8 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -326.131947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.131947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.402316 (E_RNA) where: Base-Base interactions energy: -208.138 where: short stacking energy: -91.679 Base-Backbone interact. energy: -0.455 local terms energy: -117.810098 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -19.495 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -22.259 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: 7 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -307.378452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.378452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.531169 (E_RNA) where: Base-Base interactions energy: -198.965 where: short stacking energy: -89.162 Base-Backbone interact. energy: -0.090 local terms energy: -108.476975 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -20.489 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -504.460797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.460797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.661059 (E_RNA) where: Base-Base interactions energy: -325.920 where: short stacking energy: -147.119 Base-Backbone interact. energy: -1.076 local terms energy: -177.664601 where: bonds (distance) C4'-P energy: -31.989 bonds (distance) P-C4' energy: -33.225 flat angles C4'-P-C4' energy: -37.888 flat angles P-C4'-P energy: -26.755 tors. eta vs tors. theta energy: -47.808 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -497.676861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.676861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.999427 (E_RNA) where: Base-Base interactions energy: -347.017 where: short stacking energy: -142.283 Base-Backbone interact. energy: 0.198 local terms energy: -151.180586 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -42.580 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -471.412911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.412911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.688772 (E_RNA) where: Base-Base interactions energy: -315.337 where: short stacking energy: -146.761 Base-Backbone interact. energy: -0.908 local terms energy: -155.444497 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -36.113 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -42.037 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: 4, replica: 2 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -446.483473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.483473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.077596 (E_RNA) where: Base-Base interactions energy: -301.122 where: short stacking energy: -128.107 Base-Backbone interact. energy: -0.377 local terms energy: -145.579551 where: bonds (distance) C4'-P energy: -33.749 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -43.110 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: 5, replica: 6 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -442.655798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.655798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.715466 (E_RNA) where: Base-Base interactions energy: -301.118 where: short stacking energy: -125.633 Base-Backbone interact. energy: -0.105 local terms energy: -141.492164 where: bonds (distance) C4'-P energy: -31.356 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -11.300 tors. eta vs tors. theta energy: -42.239 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: 3 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -420.888611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.888611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.924038 (E_RNA) where: Base-Base interactions energy: -280.210 where: short stacking energy: -123.944 Base-Backbone interact. energy: -0.392 local terms energy: -140.322466 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -40.449 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -387.878453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.878453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.953094 (E_RNA) where: Base-Base interactions energy: -253.245 where: short stacking energy: -107.514 Base-Backbone interact. energy: -0.380 local terms energy: -134.328583 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -32.615 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -32.053 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: 10 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -337.961861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.961861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.187058 (E_RNA) where: Base-Base interactions energy: -228.652 where: short stacking energy: -98.627 Base-Backbone interact. energy: -0.258 local terms energy: -109.276750 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -19.287 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -21.421 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -301.887430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.887430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.901822 (E_RNA) where: Base-Base interactions energy: -178.959 where: short stacking energy: -83.914 Base-Backbone interact. energy: -0.094 local terms energy: -122.848572 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -9.089 tors. eta vs tors. theta energy: -21.869 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: 7 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -293.021567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.021567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.156018 (E_RNA) where: Base-Base interactions energy: -183.485 where: short stacking energy: -80.581 Base-Backbone interact. energy: 1.213 local terms energy: -110.884033 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -19.721 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -12.421 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: 9 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -509.692622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.692622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.043779 (E_RNA) where: Base-Base interactions energy: -350.944 where: short stacking energy: -147.392 Base-Backbone interact. energy: 2.833 local terms energy: -161.932531 where: bonds (distance) C4'-P energy: -34.026 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -43.439 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -476.857827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.857827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.311459 (E_RNA) where: Base-Base interactions energy: -310.679 where: short stacking energy: -143.755 Base-Backbone interact. energy: -0.189 local terms energy: -166.443098 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -34.303 flat angles C4'-P-C4' energy: -35.048 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -46.373 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -459.412650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.412650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.517006 (E_RNA) where: Base-Base interactions energy: -314.484 where: short stacking energy: -125.811 Base-Backbone interact. energy: -0.444 local terms energy: -144.589425 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -39.197 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: 149 Temperature: 1.050000 Total energy: -449.952305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.952305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.310978 (E_RNA) where: Base-Base interactions energy: -296.695 where: short stacking energy: -129.974 Base-Backbone interact. energy: -0.465 local terms energy: -153.151668 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -32.716 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -40.582 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -442.969209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.969209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.051902 (E_RNA) where: Base-Base interactions energy: -302.863 where: short stacking energy: -131.119 Base-Backbone interact. energy: -0.222 local terms energy: -139.967145 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -37.630 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: 4 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -398.784601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.784601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.354193 (E_RNA) where: Base-Base interactions energy: -257.741 where: short stacking energy: -106.036 Base-Backbone interact. energy: 0.023 local terms energy: -141.636845 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -34.773 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -36.169 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -419.467347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.467347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.565976 (E_RNA) where: Base-Base interactions energy: -285.079 where: short stacking energy: -114.585 Base-Backbone interact. energy: -0.575 local terms energy: -133.911573 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -32.403 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: 149 Temperature: 1.250000 Total energy: -317.970093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.970093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.196371 (E_RNA) where: Base-Base interactions energy: -191.179 where: short stacking energy: -86.367 Base-Backbone interact. energy: -0.927 local terms energy: -126.090899 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -24.782 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -324.936716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.936716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.979299 (E_RNA) where: Base-Base interactions energy: -213.869 where: short stacking energy: -101.947 Base-Backbone interact. energy: 4.202 local terms energy: -115.312530 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -26.103 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: 7 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -298.550539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.550539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.947923 (E_RNA) where: Base-Base interactions energy: -188.672 where: short stacking energy: -92.585 Base-Backbone interact. energy: -0.975 local terms energy: -109.300252 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -16.334 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -515.427385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.427385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.557085 (E_RNA) where: Base-Base interactions energy: -356.881 where: short stacking energy: -153.718 Base-Backbone interact. energy: -1.736 local terms energy: -156.940238 where: bonds (distance) C4'-P energy: -31.277 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -41.400 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: 150 Temperature: 0.950000 Total energy: -455.951506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.951506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.373983 (E_RNA) where: Base-Base interactions energy: -308.806 where: short stacking energy: -142.650 Base-Backbone interact. energy: -0.695 local terms energy: -146.873590 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -39.631 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -468.154473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.154473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.455717 (E_RNA) where: Base-Base interactions energy: -319.200 where: short stacking energy: -141.575 Base-Backbone interact. energy: -0.112 local terms energy: -149.144502 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -35.458 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -41.452 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: 5 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -438.522205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.522205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.667253 (E_RNA) where: Base-Base interactions energy: -291.739 where: short stacking energy: -130.277 Base-Backbone interact. energy: -0.481 local terms energy: -146.446926 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -36.002 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -37.330 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -422.196199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.196199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.836261 (E_RNA) where: Base-Base interactions energy: -282.694 where: short stacking energy: -114.636 Base-Backbone interact. energy: -1.476 local terms energy: -138.667081 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -31.655 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: 6, replica: 2 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -394.708526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.708526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.942836 (E_RNA) where: Base-Base interactions energy: -268.961 where: short stacking energy: -111.774 Base-Backbone interact. energy: -0.214 local terms energy: -125.768233 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -25.349 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -402.937041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.937041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.430742 (E_RNA) where: Base-Base interactions energy: -263.708 where: short stacking energy: -112.069 Base-Backbone interact. energy: -0.988 local terms energy: -138.734868 where: bonds (distance) C4'-P energy: -31.458 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -33.726 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -327.294579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.294579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.431289 (E_RNA) where: Base-Base interactions energy: -209.302 where: short stacking energy: -92.517 Base-Backbone interact. energy: -0.970 local terms energy: -117.159064 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -25.363 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -307.519864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.519864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.874485 (E_RNA) where: Base-Base interactions energy: -195.159 where: short stacking energy: -85.364 Base-Backbone interact. energy: -0.571 local terms energy: -112.144461 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -10.325 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: 10 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -283.140210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.140210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.464745 (E_RNA) where: Base-Base interactions energy: -186.939 where: short stacking energy: -79.924 Base-Backbone interact. energy: -0.577 local terms energy: -95.948894 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -32.000 flat angles C4'-P-C4' energy: -20.692 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -8.653 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -528.339397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.339397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.122876 (E_RNA) where: Base-Base interactions energy: -362.301 where: short stacking energy: -152.361 Base-Backbone interact. energy: -0.807 local terms energy: -166.015023 where: bonds (distance) C4'-P energy: -29.023 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -36.249 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -45.880 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -460.862784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.862784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.939950 (E_RNA) where: Base-Base interactions energy: -310.621 where: short stacking energy: -140.488 Base-Backbone interact. energy: -0.023 local terms energy: -150.296020 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -37.048 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -460.379649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.379649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.619681 (E_RNA) where: Base-Base interactions energy: -305.160 where: short stacking energy: -138.712 Base-Backbone interact. energy: 0.340 local terms energy: -155.800138 where: bonds (distance) C4'-P energy: -30.314 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -36.745 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -39.066 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: 4 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -425.622542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.622542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.140469 (E_RNA) where: Base-Base interactions energy: -287.006 where: short stacking energy: -114.983 Base-Backbone interact. energy: 0.020 local terms energy: -139.154889 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -37.042 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -425.292330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.292330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.412646 (E_RNA) where: Base-Base interactions energy: -291.870 where: short stacking energy: -125.470 Base-Backbone interact. energy: -0.613 local terms energy: -132.930051 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -22.577 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -39.674 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -402.866097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.866097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.953625 (E_RNA) where: Base-Base interactions energy: -282.772 where: short stacking energy: -125.933 Base-Backbone interact. energy: -0.298 local terms energy: -119.883936 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -28.531 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -405.961920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.961920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.137161 (E_RNA) where: Base-Base interactions energy: -274.062 where: short stacking energy: -115.423 Base-Backbone interact. energy: -0.853 local terms energy: -131.222225 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -26.970 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: 8, replica: 7 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -329.755308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.755308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.004858 (E_RNA) where: Base-Base interactions energy: -199.820 where: short stacking energy: -97.594 Base-Backbone interact. energy: 0.171 local terms energy: -130.355956 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -29.250 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -307.519126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.519126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.037602 (E_RNA) where: Base-Base interactions energy: -196.442 where: short stacking energy: -85.684 Base-Backbone interact. energy: 0.434 local terms energy: -112.029193 where: bonds (distance) C4'-P energy: -18.233 bonds (distance) P-C4' energy: -30.725 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -17.089 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -289.921682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.921682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.993830 (E_RNA) where: Base-Base interactions energy: -172.950 where: short stacking energy: -76.490 Base-Backbone interact. energy: -0.695 local terms energy: -116.349011 where: bonds (distance) C4'-P energy: -30.976 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -18.199 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: 9 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -512.180833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.180833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.087660 (E_RNA) where: Base-Base interactions energy: -359.957 where: short stacking energy: -148.226 Base-Backbone interact. energy: -1.019 local terms energy: -152.111631 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -43.170 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: 2, replica: 6 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -466.468763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.468763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.681531 (E_RNA) where: Base-Base interactions energy: -313.308 where: short stacking energy: -138.751 Base-Backbone interact. energy: -0.067 local terms energy: -153.306266 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -32.505 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -39.507 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: 1 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -453.792049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.792049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.256812 (E_RNA) where: Base-Base interactions energy: -306.164 where: short stacking energy: -137.722 Base-Backbone interact. energy: 0.312 local terms energy: -149.404725 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -32.668 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -41.455 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -436.492598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.492598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.679237 (E_RNA) where: Base-Base interactions energy: -293.273 where: short stacking energy: -118.321 Base-Backbone interact. energy: -0.644 local terms energy: -142.762891 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -35.603 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: 5 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -452.395665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.395665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.259835 (E_RNA) where: Base-Base interactions energy: -309.882 where: short stacking energy: -140.170 Base-Backbone interact. energy: -0.869 local terms energy: -142.509075 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -42.790 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -390.677333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.677333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.529665 (E_RNA) where: Base-Base interactions energy: -263.910 where: short stacking energy: -117.248 Base-Backbone interact. energy: -0.770 local terms energy: -126.849962 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -34.070 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -378.046866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.046866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.249554 (E_RNA) where: Base-Base interactions energy: -253.893 where: short stacking energy: -110.034 Base-Backbone interact. energy: -1.023 local terms energy: -123.333870 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -23.338 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -334.871149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.871149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.759849 (E_RNA) where: Base-Base interactions energy: -207.029 where: short stacking energy: -95.302 Base-Backbone interact. energy: -1.317 local terms energy: -127.413490 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -29.134 tors. eta vs tors. theta energy: -23.904 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -319.700950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.700950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.194699 (E_RNA) where: Base-Base interactions energy: -194.027 where: short stacking energy: -85.913 Base-Backbone interact. energy: 2.151 local terms energy: -128.318090 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -33.755 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: -20.845 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: 10, replica: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -293.583148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.583148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.796597 (E_RNA) where: Base-Base interactions energy: -167.962 where: short stacking energy: -78.562 Base-Backbone interact. energy: 3.172 local terms energy: -129.006138 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -21.348 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -520.208075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.208075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.346010 (E_RNA) where: Base-Base interactions energy: -359.890 where: short stacking energy: -147.441 Base-Backbone interact. energy: 0.200 local terms energy: -161.656345 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -38.909 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -39.409 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -466.624635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.624635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.721302 (E_RNA) where: Base-Base interactions energy: -313.742 where: short stacking energy: -134.590 Base-Backbone interact. energy: -0.742 local terms energy: -153.237299 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -32.079 flat angles C4'-P-C4' energy: -36.035 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -38.030 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -470.542780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.542780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.875848 (E_RNA) where: Base-Base interactions energy: -319.746 where: short stacking energy: -138.947 Base-Backbone interact. energy: -1.084 local terms energy: -150.045821 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -32.474 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -42.038 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -446.565583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.565583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.781329 (E_RNA) where: Base-Base interactions energy: -310.900 where: short stacking energy: -130.849 Base-Backbone interact. energy: -0.390 local terms energy: -136.491629 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -38.294 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -421.764382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.764382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.091356 (E_RNA) where: Base-Base interactions energy: -284.498 where: short stacking energy: -116.770 Base-Backbone interact. energy: -0.344 local terms energy: -137.249696 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -33.234 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -397.563023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.563023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.655594 (E_RNA) where: Base-Base interactions energy: -256.476 where: short stacking energy: -113.361 Base-Backbone interact. energy: -0.799 local terms energy: -140.380593 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -33.761 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -383.816647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.816647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.919797 (E_RNA) where: Base-Base interactions energy: -253.320 where: short stacking energy: -109.931 Base-Backbone interact. energy: -0.172 local terms energy: -130.428361 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -30.019 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: 7 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -341.008763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.008763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.310433 (E_RNA) where: Base-Base interactions energy: -218.433 where: short stacking energy: -103.582 Base-Backbone interact. energy: -0.875 local terms energy: -122.002753 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -23.720 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -30.218 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -310.635270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.635270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.685159 (E_RNA) where: Base-Base interactions energy: -184.778 where: short stacking energy: -79.452 Base-Backbone interact. energy: -0.638 local terms energy: -125.269618 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -16.931 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: 10 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -295.745045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.745045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.803008 (E_RNA) where: Base-Base interactions energy: -180.251 where: short stacking energy: -76.793 Base-Backbone interact. energy: -0.347 local terms energy: -115.205447 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -21.350 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -18.379 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: 9 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -521.994532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.994532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.679804 (E_RNA) where: Base-Base interactions energy: -364.137 where: short stacking energy: -155.016 Base-Backbone interact. energy: -4.544 local terms energy: -153.998604 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -45.150 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: 2, replica: 6 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -464.300724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.300724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.732521 (E_RNA) where: Base-Base interactions energy: -315.471 where: short stacking energy: -125.099 Base-Backbone interact. energy: -1.391 local terms energy: -147.870367 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -34.197 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -33.720 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -493.581399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.581399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.908627 (E_RNA) where: Base-Base interactions energy: -337.482 where: short stacking energy: -143.383 Base-Backbone interact. energy: -0.426 local terms energy: -156.000907 where: bonds (distance) C4'-P energy: -31.391 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -43.011 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: 5 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -455.267701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.267701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.186108 (E_RNA) where: Base-Base interactions energy: -295.282 where: short stacking energy: -136.528 Base-Backbone interact. energy: -0.105 local terms energy: -160.798736 where: bonds (distance) C4'-P energy: -32.678 bonds (distance) P-C4' energy: -31.084 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -39.886 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -429.617433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.617433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.889738 (E_RNA) where: Base-Base interactions energy: -282.106 where: short stacking energy: -117.847 Base-Backbone interact. energy: 0.134 local terms energy: -147.917980 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -40.097 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: 6, replica: 3 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -436.495676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.495676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.661258 (E_RNA) where: Base-Base interactions energy: -303.677 where: short stacking energy: -134.494 Base-Backbone interact. energy: -0.140 local terms energy: -132.844497 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -36.318 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -378.394612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.394612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.218718 (E_RNA) where: Base-Base interactions energy: -260.644 where: short stacking energy: -116.059 Base-Backbone interact. energy: 2.444 local terms energy: -121.017910 where: bonds (distance) C4'-P energy: -32.114 bonds (distance) P-C4' energy: -16.539 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: -26.328 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -344.091425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.091425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.273631 (E_RNA) where: Base-Base interactions energy: -210.777 where: short stacking energy: -99.655 Base-Backbone interact. energy: -0.410 local terms energy: -133.086485 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -32.501 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: 10 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -299.769826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.769826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.859345 (E_RNA) where: Base-Base interactions energy: -196.263 where: short stacking energy: -89.431 Base-Backbone interact. energy: -0.082 local terms energy: -103.514891 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -21.171 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -19.027 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: 8 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -303.639889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.639889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.669947 (E_RNA) where: Base-Base interactions energy: -207.099 where: short stacking energy: -100.239 Base-Backbone interact. energy: -0.378 local terms energy: -96.192203 where: bonds (distance) C4'-P energy: -16.338 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -5.844 tors. eta vs tors. theta energy: -19.086 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -514.105083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.105083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.507715 (E_RNA) where: Base-Base interactions energy: -352.428 where: short stacking energy: -140.996 Base-Backbone interact. energy: -0.269 local terms energy: -161.810406 where: bonds (distance) C4'-P energy: -31.703 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -41.182 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: 2, replica: 1 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -508.220750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.220750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.916621 (E_RNA) where: Base-Base interactions energy: -359.932 where: short stacking energy: -145.726 Base-Backbone interact. energy: -0.196 local terms energy: -148.788960 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -39.587 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -465.688813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.688813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.340962 (E_RNA) where: Base-Base interactions energy: -319.257 where: short stacking energy: -135.226 Base-Backbone interact. energy: -0.548 local terms energy: -146.535312 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -34.809 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -431.696511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.696511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.108954 (E_RNA) where: Base-Base interactions energy: -296.754 where: short stacking energy: -119.112 Base-Backbone interact. energy: -1.540 local terms energy: -133.814991 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -33.357 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -432.711105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.711105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.270132 (E_RNA) where: Base-Base interactions energy: -287.852 where: short stacking energy: -118.238 Base-Backbone interact. energy: -0.202 local terms energy: -145.216721 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -37.791 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -432.938571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.938571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.370333 (E_RNA) where: Base-Base interactions energy: -293.088 where: short stacking energy: -129.569 Base-Backbone interact. energy: -2.649 local terms energy: -137.633216 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -34.713 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -40.796 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: 2 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -364.531236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.531236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.745181 (E_RNA) where: Base-Base interactions energy: -245.461 where: short stacking energy: -109.141 Base-Backbone interact. energy: -0.158 local terms energy: -119.125652 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -6.764 tors. eta vs tors. theta energy: -28.035 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -317.805402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.805402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.018121 (E_RNA) where: Base-Base interactions energy: -197.059 where: short stacking energy: -99.473 Base-Backbone interact. energy: -1.979 local terms energy: -118.980151 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -25.480 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: 9, replica: 7 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -308.756940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.756940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.781089 (E_RNA) where: Base-Base interactions energy: -185.979 where: short stacking energy: -92.296 Base-Backbone interact. energy: -0.281 local terms energy: -122.521411 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -26.505 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: 10, replica: 8 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -324.721040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.721040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.941802 (E_RNA) where: Base-Base interactions energy: -202.093 where: short stacking energy: -85.603 Base-Backbone interact. energy: -1.659 local terms energy: -121.189415 where: bonds (distance) C4'-P energy: -30.041 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -18.397 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: 1 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -531.438991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.438991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.583305 (E_RNA) where: Base-Base interactions energy: -362.591 where: short stacking energy: -142.219 Base-Backbone interact. energy: -0.405 local terms energy: -168.587211 where: bonds (distance) C4'-P energy: -31.274 bonds (distance) P-C4' energy: -32.719 flat angles C4'-P-C4' energy: -35.191 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -44.006 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -503.880405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.880405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.135487 (E_RNA) where: Base-Base interactions energy: -345.517 where: short stacking energy: -146.451 Base-Backbone interact. energy: -1.583 local terms energy: -157.035207 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -44.224 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: 6 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -460.842306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.842306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.078304 (E_RNA) where: Base-Base interactions energy: -318.058 where: short stacking energy: -142.718 Base-Backbone interact. energy: -1.052 local terms energy: -141.969111 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -36.367 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -37.785 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: 4 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -443.832672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.832672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.406867 (E_RNA) where: Base-Base interactions energy: -296.988 where: short stacking energy: -123.191 Base-Backbone interact. energy: -0.054 local terms energy: -147.365366 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -33.940 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -32.830 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -443.435593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.435593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.570939 (E_RNA) where: Base-Base interactions energy: -303.259 where: short stacking energy: -114.371 Base-Backbone interact. energy: -0.154 local terms energy: -140.157259 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -31.399 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -32.347 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -404.754723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.754723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.108776 (E_RNA) where: Base-Base interactions energy: -266.091 where: short stacking energy: -121.091 Base-Backbone interact. energy: -0.343 local terms energy: -138.674442 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -33.636 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -336.064844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.064844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.321243 (E_RNA) where: Base-Base interactions energy: -219.215 where: short stacking energy: -109.567 Base-Backbone interact. energy: 0.109 local terms energy: -117.215343 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -24.002 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -331.443760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.443760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.570986 (E_RNA) where: Base-Base interactions energy: -212.298 where: short stacking energy: -105.232 Base-Backbone interact. energy: -0.129 local terms energy: -119.144201 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -24.288 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -331.589920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.589920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.788133 (E_RNA) where: Base-Base interactions energy: -212.077 where: short stacking energy: -89.407 Base-Backbone interact. energy: -0.625 local terms energy: -119.085743 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -18.440 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: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -308.232413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.232413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.728858 (E_RNA) where: Base-Base interactions energy: -198.126 where: short stacking energy: -102.037 Base-Backbone interact. energy: 1.716 local terms energy: -112.319144 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -10.513 tors. eta vs tors. theta energy: -25.420 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -519.263048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.263048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.335796 (E_RNA) where: Base-Base interactions energy: -353.306 where: short stacking energy: -149.674 Base-Backbone interact. energy: -0.132 local terms energy: -165.897259 where: bonds (distance) C4'-P energy: -35.243 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -45.982 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: 6 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -471.338586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.338586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.732478 (E_RNA) where: Base-Base interactions energy: -324.451 where: short stacking energy: -140.561 Base-Backbone interact. energy: -0.098 local terms energy: -147.183662 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -34.542 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -470.632909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.632909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.034126 (E_RNA) where: Base-Base interactions energy: -324.037 where: short stacking energy: -128.233 Base-Backbone interact. energy: -1.398 local terms energy: -145.598331 where: bonds (distance) C4'-P energy: -31.296 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -33.889 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: 157 Temperature: 1.050000 Total energy: -449.953011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.953011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.322631 (E_RNA) where: Base-Base interactions energy: -296.651 where: short stacking energy: -129.308 Base-Backbone interact. energy: -0.208 local terms energy: -153.463510 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -39.920 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: 5, replica: 4 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -434.042178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.042178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.709804 (E_RNA) where: Base-Base interactions energy: -295.149 where: short stacking energy: -131.186 Base-Backbone interact. energy: 1.036 local terms energy: -140.597419 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -32.218 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -35.137 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -411.707697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.707697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.823331 (E_RNA) where: Base-Base interactions energy: -265.750 where: short stacking energy: -115.110 Base-Backbone interact. energy: -0.565 local terms energy: -146.508325 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -34.845 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -324.795150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.795150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.946503 (E_RNA) where: Base-Base interactions energy: -196.679 where: short stacking energy: -103.045 Base-Backbone interact. energy: -0.791 local terms energy: -127.476842 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -21.556 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: 157 Temperature: 1.250000 Total energy: -379.435708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.435708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.610895 (E_RNA) where: Base-Base interactions energy: -249.548 where: short stacking energy: -116.241 Base-Backbone interact. energy: -0.158 local terms energy: -129.904506 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -32.810 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: 7 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -324.289218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.289218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.892475 (E_RNA) where: Base-Base interactions energy: -203.293 where: short stacking energy: -83.290 Base-Backbone interact. energy: -0.108 local terms energy: -121.492237 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -26.122 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -298.757875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.757875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.376017 (E_RNA) where: Base-Base interactions energy: -195.799 where: short stacking energy: -84.361 Base-Backbone interact. energy: -1.397 local terms energy: -102.179996 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -17.118 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -16.106 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -508.752868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.752868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.122596 (E_RNA) where: Base-Base interactions energy: -348.898 where: short stacking energy: -143.951 Base-Backbone interact. energy: -1.022 local terms energy: -159.202178 where: bonds (distance) C4'-P energy: -33.591 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -44.072 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: 2, replica: 6 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -457.522455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.522455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.853987 (E_RNA) where: Base-Base interactions energy: -300.860 where: short stacking energy: -141.335 Base-Backbone interact. energy: -0.241 local terms energy: -156.752839 where: bonds (distance) C4'-P energy: -32.784 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -38.406 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -461.937699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.937699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.105796 (E_RNA) where: Base-Base interactions energy: -313.892 where: short stacking energy: -139.341 Base-Backbone interact. energy: 0.600 local terms energy: -148.814434 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -36.520 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -458.961587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.961587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.333431 (E_RNA) where: Base-Base interactions energy: -318.174 where: short stacking energy: -134.377 Base-Backbone interact. energy: -0.668 local terms energy: -140.491958 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -39.747 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: 5, replica: 4 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -419.413432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.413432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.518276 (E_RNA) where: Base-Base interactions energy: -289.038 where: short stacking energy: -108.327 Base-Backbone interact. energy: -0.860 local terms energy: -129.619781 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -35.404 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -27.315 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -409.918396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.918396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.493292 (E_RNA) where: Base-Base interactions energy: -272.930 where: short stacking energy: -109.727 Base-Backbone interact. energy: -0.257 local terms energy: -137.306185 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -29.845 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -30.365 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -380.513361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.513361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.604839 (E_RNA) where: Base-Base interactions energy: -242.491 where: short stacking energy: -112.884 Base-Backbone interact. energy: -1.825 local terms energy: -136.289269 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -31.888 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: 2 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -307.962152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.962152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.045319 (E_RNA) where: Base-Base interactions energy: -186.388 where: short stacking energy: -89.802 Base-Backbone interact. energy: -0.367 local terms energy: -121.290534 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -24.224 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -305.844668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.844668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.057543 (E_RNA) where: Base-Base interactions energy: -176.404 where: short stacking energy: -77.454 Base-Backbone interact. energy: -0.313 local terms energy: -129.340769 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -19.700 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -312.025270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.025270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.615588 (E_RNA) where: Base-Base interactions energy: -195.170 where: short stacking energy: -91.622 Base-Backbone interact. energy: -0.536 local terms energy: -116.909874 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -31.752 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -14.791 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -513.942664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.942664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.194039 (E_RNA) where: Base-Base interactions energy: -352.622 where: short stacking energy: -135.568 Base-Backbone interact. energy: -0.500 local terms energy: -161.071959 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -33.385 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -43.651 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -485.962101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.962101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.399137 (E_RNA) where: Base-Base interactions energy: -333.576 where: short stacking energy: -147.420 Base-Backbone interact. energy: -0.013 local terms energy: -152.810604 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -36.662 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -44.131 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: 3, replica: 6 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -472.393090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.393090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.636227 (E_RNA) where: Base-Base interactions energy: -324.680 where: short stacking energy: -138.724 Base-Backbone interact. energy: -0.083 local terms energy: -147.873551 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -38.122 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -478.266298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.266298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.861695 (E_RNA) where: Base-Base interactions energy: -324.395 where: short stacking energy: -141.016 Base-Backbone interact. energy: -1.429 local terms energy: -153.037690 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -45.330 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -433.811250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.811250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.950350 (E_RNA) where: Base-Base interactions energy: -302.389 where: short stacking energy: -117.735 Base-Backbone interact. energy: -0.231 local terms energy: -131.331147 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -32.406 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -419.080702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.080702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.102673 (E_RNA) where: Base-Base interactions energy: -281.197 where: short stacking energy: -124.966 Base-Backbone interact. energy: -1.042 local terms energy: -137.863656 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -25.374 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -32.746 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -338.647504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.647504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.797188 (E_RNA) where: Base-Base interactions energy: -209.101 where: short stacking energy: -92.023 Base-Backbone interact. energy: -0.523 local terms energy: -129.173237 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -24.789 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -20.623 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -301.694707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.694707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.743797 (E_RNA) where: Base-Base interactions energy: -179.341 where: short stacking energy: -81.706 Base-Backbone interact. energy: -0.364 local terms energy: -122.038724 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -22.161 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: 8 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -316.514761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.514761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.625973 (E_RNA) where: Base-Base interactions energy: -203.466 where: short stacking energy: -85.753 Base-Backbone interact. energy: -0.761 local terms energy: -112.399176 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -13.989 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: 7 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -297.071703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.071703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.446656 (E_RNA) where: Base-Base interactions energy: -183.236 where: short stacking energy: -80.668 Base-Backbone interact. energy: -0.841 local terms energy: -113.369256 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -12.628 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -508.754831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.754831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.884216 (E_RNA) where: Base-Base interactions energy: -347.972 where: short stacking energy: -145.600 Base-Backbone interact. energy: -2.100 local terms energy: -158.812124 where: bonds (distance) C4'-P energy: -32.259 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -44.433 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: 9 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -494.408536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.408536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.981475 (E_RNA) where: Base-Base interactions energy: -334.561 where: short stacking energy: -147.415 Base-Backbone interact. energy: -0.031 local terms energy: -160.389965 where: bonds (distance) C4'-P energy: -31.181 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -45.903 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -458.400358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.400358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.670826 (E_RNA) where: Base-Base interactions energy: -313.885 where: short stacking energy: -130.174 Base-Backbone interact. energy: -0.338 local terms energy: -144.448145 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -32.729 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -36.324 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -456.246706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.246706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.721995 (E_RNA) where: Base-Base interactions energy: -309.209 where: short stacking energy: -133.371 Base-Backbone interact. energy: -0.108 local terms energy: -147.405456 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -39.791 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -421.554739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.554739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.945513 (E_RNA) where: Base-Base interactions energy: -282.710 where: short stacking energy: -124.249 Base-Backbone interact. energy: 2.270 local terms energy: -141.505329 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -39.229 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -446.400731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.400731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.491406 (E_RNA) where: Base-Base interactions energy: -305.927 where: short stacking energy: -112.411 Base-Backbone interact. energy: -2.290 local terms energy: -139.275049 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -35.360 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -34.578 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -305.518574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.518574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.739973 (E_RNA) where: Base-Base interactions energy: -188.450 where: short stacking energy: -85.024 Base-Backbone interact. energy: -0.238 local terms energy: -117.052148 where: bonds (distance) C4'-P energy: -31.582 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -19.624 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -25.685 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -313.908253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.908253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.065855 (E_RNA) where: Base-Base interactions energy: -188.125 where: short stacking energy: -87.434 Base-Backbone interact. energy: 0.611 local terms energy: -126.551972 where: bonds (distance) C4'-P energy: -30.404 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -19.577 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -343.155450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.155450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.207823 (E_RNA) where: Base-Base interactions energy: -230.440 where: short stacking energy: -100.241 Base-Backbone interact. energy: -0.299 local terms energy: -112.468226 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -19.115 flat angles C4'-P-C4' energy: -24.575 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -26.171 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: 160 Temperature: 1.350000 Total energy: -308.139396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.139396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.271695 (E_RNA) where: Base-Base interactions energy: -185.093 where: short stacking energy: -85.399 Base-Backbone interact. energy: -1.116 local terms energy: -122.062402 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -24.776 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -511.831322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.831322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.298571 (E_RNA) where: Base-Base interactions energy: -352.371 where: short stacking energy: -146.674 Base-Backbone interact. energy: -1.094 local terms energy: -158.833811 where: bonds (distance) C4'-P energy: -31.848 bonds (distance) P-C4' energy: -33.240 flat angles C4'-P-C4' energy: -36.313 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -36.196 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -491.103205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.103205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.780928 (E_RNA) where: Base-Base interactions energy: -334.520 where: short stacking energy: -144.537 Base-Backbone interact. energy: -1.938 local terms energy: -155.323481 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -34.644 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -41.275 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: 3, replica: 6 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -460.981003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.981003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.531268 (E_RNA) where: Base-Base interactions energy: -304.581 where: short stacking energy: -135.119 Base-Backbone interact. energy: -1.061 local terms energy: -155.889079 where: bonds (distance) C4'-P energy: -29.250 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -42.971 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: 4, replica: 3 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -447.358992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.358992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.712852 (E_RNA) where: Base-Base interactions energy: -320.657 where: short stacking energy: -138.712 Base-Backbone interact. energy: 2.056 local terms energy: -129.111604 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -35.467 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -437.141073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.141073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.229619 (E_RNA) where: Base-Base interactions energy: -290.707 where: short stacking energy: -134.737 Base-Backbone interact. energy: -0.122 local terms energy: -146.401060 where: bonds (distance) C4'-P energy: -32.372 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -36.569 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -439.048145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.048145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.692953 (E_RNA) where: Base-Base interactions energy: -292.145 where: short stacking energy: -117.080 Base-Backbone interact. energy: -0.071 local terms energy: -147.477654 where: bonds (distance) C4'-P energy: -32.153 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -39.470 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -315.079537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.079537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.198520 (E_RNA) where: Base-Base interactions energy: -191.510 where: short stacking energy: -93.652 Base-Backbone interact. energy: 0.289 local terms energy: -123.977484 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -25.266 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: 161 Temperature: 1.250000 Total energy: -314.493780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.493780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.643804 (E_RNA) where: Base-Base interactions energy: -195.319 where: short stacking energy: -84.037 Base-Backbone interact. energy: 0.319 local terms energy: -119.644463 where: bonds (distance) C4'-P energy: -28.290 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -19.081 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: 8 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -295.988995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.988995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.313129 (E_RNA) where: Base-Base interactions energy: -193.471 where: short stacking energy: -82.551 Base-Backbone interact. energy: -0.298 local terms energy: -102.544884 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -16.853 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -291.078759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.078759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.168095 (E_RNA) where: Base-Base interactions energy: -168.577 where: short stacking energy: -83.309 Base-Backbone interact. energy: -0.170 local terms energy: -122.421732 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -17.976 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -517.880244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.880244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.538437 (E_RNA) where: Base-Base interactions energy: -359.257 where: short stacking energy: -137.784 Base-Backbone interact. energy: -0.420 local terms energy: -158.860654 where: bonds (distance) C4'-P energy: -31.310 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -45.750 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -488.163714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.163714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.692916 (E_RNA) where: Base-Base interactions energy: -327.951 where: short stacking energy: -138.164 Base-Backbone interact. energy: -0.464 local terms energy: -160.277881 where: bonds (distance) C4'-P energy: -31.009 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -44.929 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: 3, replica: 6 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -457.020262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.020262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.097602 (E_RNA) where: Base-Base interactions energy: -299.791 where: short stacking energy: -135.748 Base-Backbone interact. energy: -0.570 local terms energy: -156.736774 where: bonds (distance) C4'-P energy: -28.236 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -35.089 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -38.736 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -446.118022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.118022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.894035 (E_RNA) where: Base-Base interactions energy: -302.672 where: short stacking energy: -135.741 Base-Backbone interact. energy: -0.388 local terms energy: -143.833470 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -35.286 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -435.530175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.530175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.866186 (E_RNA) where: Base-Base interactions energy: -296.929 where: short stacking energy: -130.296 Base-Backbone interact. energy: -0.622 local terms energy: -138.314842 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -32.804 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -408.597971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.597971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.836419 (E_RNA) where: Base-Base interactions energy: -277.425 where: short stacking energy: -115.345 Base-Backbone interact. energy: -0.481 local terms energy: -130.930123 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -33.677 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -345.695335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.695335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.022179 (E_RNA) where: Base-Base interactions energy: -205.339 where: short stacking energy: -94.447 Base-Backbone interact. energy: -0.229 local terms energy: -140.455053 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -38.082 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -26.875 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -322.973994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.973994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.064345 (E_RNA) where: Base-Base interactions energy: -204.664 where: short stacking energy: -93.411 Base-Backbone interact. energy: -0.035 local terms energy: -118.365428 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -27.629 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -316.399548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.399548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.693920 (E_RNA) where: Base-Base interactions energy: -200.691 where: short stacking energy: -92.410 Base-Backbone interact. energy: -0.552 local terms energy: -115.451529 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -10.099 tors. eta vs tors. theta energy: -22.588 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -296.607988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.607988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.760557 (E_RNA) where: Base-Base interactions energy: -184.344 where: short stacking energy: -69.565 Base-Backbone interact. energy: -1.510 local terms energy: -110.906351 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: -16.270 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: 163 Temperature: 0.900000 Total energy: -515.111860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.111860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.525250 (E_RNA) where: Base-Base interactions energy: -357.708 where: short stacking energy: -145.337 Base-Backbone interact. energy: -0.266 local terms energy: -157.551364 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -35.530 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -38.574 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: 6 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -451.507639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.507639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.595964 (E_RNA) where: Base-Base interactions energy: -312.800 where: short stacking energy: -142.333 Base-Backbone interact. energy: -0.027 local terms energy: -138.769431 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -36.401 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: 163 Temperature: 1.000000 Total energy: -458.828659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.828659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.010929 (E_RNA) where: Base-Base interactions energy: -308.211 where: short stacking energy: -140.969 Base-Backbone interact. energy: -0.192 local terms energy: -150.607983 where: bonds (distance) C4'-P energy: -33.832 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -39.856 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: 5 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -446.390410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.390410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.630575 (E_RNA) where: Base-Base interactions energy: -305.055 where: short stacking energy: -136.921 Base-Backbone interact. energy: -0.563 local terms energy: -141.011832 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -41.239 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -436.183136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.183136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.762591 (E_RNA) where: Base-Base interactions energy: -295.327 where: short stacking energy: -140.276 Base-Backbone interact. energy: -0.003 local terms energy: -141.432604 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -41.884 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -387.193527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.193527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.308445 (E_RNA) where: Base-Base interactions energy: -263.384 where: short stacking energy: -112.879 Base-Backbone interact. energy: 2.871 local terms energy: -126.795562 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -23.083 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: 163 Temperature: 1.200000 Total energy: -341.525002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.525002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.147141 (E_RNA) where: Base-Base interactions energy: -217.988 where: short stacking energy: -97.841 Base-Backbone interact. energy: 1.137 local terms energy: -125.296216 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -25.238 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -338.351535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.351535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.543547 (E_RNA) where: Base-Base interactions energy: -210.635 where: short stacking energy: -109.740 Base-Backbone interact. energy: -0.748 local terms energy: -127.160774 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -10.849 tors. eta vs tors. theta energy: -25.180 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: 163 Temperature: 1.300000 Total energy: -316.101426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.101426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.312327 (E_RNA) where: Base-Base interactions energy: -205.206 where: short stacking energy: -94.339 Base-Backbone interact. energy: 1.200 local terms energy: -112.306707 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -20.077 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -300.006939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.006939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.094240 (E_RNA) where: Base-Base interactions energy: -188.764 where: short stacking energy: -91.265 Base-Backbone interact. energy: 0.767 local terms energy: -112.096938 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -15.016 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -517.030630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.030630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.186239 (E_RNA) where: Base-Base interactions energy: -367.170 where: short stacking energy: -148.137 Base-Backbone interact. energy: -0.557 local terms energy: -149.459301 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -43.900 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -463.590851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.590851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.837737 (E_RNA) where: Base-Base interactions energy: -317.802 where: short stacking energy: -130.022 Base-Backbone interact. energy: -0.467 local terms energy: -145.568334 where: bonds (distance) C4'-P energy: -29.827 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -34.899 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -39.304 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -466.870856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.870856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.064805 (E_RNA) where: Base-Base interactions energy: -304.748 where: short stacking energy: -145.429 Base-Backbone interact. energy: -1.326 local terms energy: -160.991045 where: bonds (distance) C4'-P energy: -33.136 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -44.224 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -447.901732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.901732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.516954 (E_RNA) where: Base-Base interactions energy: -291.610 where: short stacking energy: -126.627 Base-Backbone interact. energy: -0.462 local terms energy: -156.445700 where: bonds (distance) C4'-P energy: -28.187 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -41.165 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -440.419054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.419054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.608561 (E_RNA) where: Base-Base interactions energy: -292.617 where: short stacking energy: -126.255 Base-Backbone interact. energy: 1.197 local terms energy: -149.188467 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -33.508 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -40.885 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -408.605636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.605636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.640631 (E_RNA) where: Base-Base interactions energy: -278.365 where: short stacking energy: -119.315 Base-Backbone interact. energy: -0.200 local terms energy: -130.076357 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -30.427 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -330.311468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.311468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.502318 (E_RNA) where: Base-Base interactions energy: -202.575 where: short stacking energy: -87.573 Base-Backbone interact. energy: -0.228 local terms energy: -127.699145 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -20.867 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: 8, replica: 7 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -353.219069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.219069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.600831 (E_RNA) where: Base-Base interactions energy: -228.995 where: short stacking energy: -101.511 Base-Backbone interact. energy: -0.242 local terms energy: -124.363367 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -22.988 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -32.016 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: 9, replica: 2 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -342.010123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.010123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.315867 (E_RNA) where: Base-Base interactions energy: -218.672 where: short stacking energy: -93.489 Base-Backbone interact. energy: -0.517 local terms energy: -123.126915 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -20.349 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: 8 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -310.444160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.444160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.047880 (E_RNA) where: Base-Base interactions energy: -199.954 where: short stacking energy: -88.724 Base-Backbone interact. energy: -0.605 local terms energy: -110.489185 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -26.261 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -508.806090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.806090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.269661 (E_RNA) where: Base-Base interactions energy: -347.405 where: short stacking energy: -148.353 Base-Backbone interact. energy: -1.027 local terms energy: -160.837123 where: bonds (distance) C4'-P energy: -33.252 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -46.454 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: 2, replica: 6 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -457.353705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.353705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.888394 (E_RNA) where: Base-Base interactions energy: -317.883 where: short stacking energy: -140.865 Base-Backbone interact. energy: 1.059 local terms energy: -141.065115 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -39.224 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -459.889336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.889336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.918666 (E_RNA) where: Base-Base interactions energy: -314.697 where: short stacking energy: -140.849 Base-Backbone interact. energy: -0.974 local terms energy: -144.247503 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -41.155 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: 165 Temperature: 1.050000 Total energy: -440.378781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.378781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.562219 (E_RNA) where: Base-Base interactions energy: -287.855 where: short stacking energy: -125.449 Base-Backbone interact. energy: -0.012 local terms energy: -152.695053 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -36.533 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -37.689 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: 5 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -429.674971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.674971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.805575 (E_RNA) where: Base-Base interactions energy: -282.472 where: short stacking energy: -127.863 Base-Backbone interact. energy: -0.419 local terms energy: -146.914905 where: bonds (distance) C4'-P energy: -31.282 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -32.144 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: 165 Temperature: 1.150000 Total energy: -400.688213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.688213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.716365 (E_RNA) where: Base-Base interactions energy: -265.314 where: short stacking energy: -123.771 Base-Backbone interact. energy: -0.255 local terms energy: -135.147333 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -34.648 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: 10 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -333.207675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.207675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.207675 (E_RNA) where: Base-Base interactions energy: -210.766 where: short stacking energy: -99.198 Base-Backbone interact. energy: 0.707 local terms energy: -123.148174 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -31.483 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -17.683 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: 165 Temperature: 1.250000 Total energy: -333.891879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.891879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.981685 (E_RNA) where: Base-Base interactions energy: -223.287 where: short stacking energy: -89.589 Base-Backbone interact. energy: 0.938 local terms energy: -111.631988 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -19.251 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -20.870 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: 165 Temperature: 1.300000 Total energy: -303.691223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.691223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.800412 (E_RNA) where: Base-Base interactions energy: -188.495 where: short stacking energy: -84.494 Base-Backbone interact. energy: 0.377 local terms energy: -115.682755 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -12.582 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: 8 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -300.165005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.165005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.290214 (E_RNA) where: Base-Base interactions energy: -194.489 where: short stacking energy: -77.995 Base-Backbone interact. energy: -0.356 local terms energy: -106.444855 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -11.144 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -520.609259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.609259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.741980 (E_RNA) where: Base-Base interactions energy: -363.449 where: short stacking energy: -141.831 Base-Backbone interact. energy: -0.533 local terms energy: -156.759277 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -46.924 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: 6 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -480.076056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.076056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.299613 (E_RNA) where: Base-Base interactions energy: -316.417 where: short stacking energy: -144.717 Base-Backbone interact. energy: -0.095 local terms energy: -163.788049 where: bonds (distance) C4'-P energy: -31.779 bonds (distance) P-C4' energy: -32.192 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -43.790 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -455.712042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.712042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.828006 (E_RNA) where: Base-Base interactions energy: -303.012 where: short stacking energy: -136.860 Base-Backbone interact. energy: -0.233 local terms energy: -152.583091 where: bonds (distance) C4'-P energy: -30.845 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -39.782 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: 9 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -449.567497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.567497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.154205 (E_RNA) where: Base-Base interactions energy: -292.368 where: short stacking energy: -133.725 Base-Backbone interact. energy: 1.376 local terms energy: -159.162239 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -37.284 flat angles C4'-P-C4' energy: -34.948 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -41.984 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -446.307617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.307617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.307617 (E_RNA) where: Base-Base interactions energy: -300.624 where: short stacking energy: -130.966 Base-Backbone interact. energy: -0.037 local terms energy: -145.646653 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -42.860 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: 166 Temperature: 1.150000 Total energy: -428.209092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.209092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.799965 (E_RNA) where: Base-Base interactions energy: -273.962 where: short stacking energy: -123.344 Base-Backbone interact. energy: -0.231 local terms energy: -154.606340 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -32.693 flat angles C4'-P-C4' energy: -35.098 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -37.301 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: 7, replica: 7 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -364.730317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.730317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.769610 (E_RNA) where: Base-Base interactions energy: -252.703 where: short stacking energy: -118.840 Base-Backbone interact. energy: -0.113 local terms energy: -111.953833 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -27.351 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: 10 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -303.883907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.883907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.139580 (E_RNA) where: Base-Base interactions energy: -185.636 where: short stacking energy: -76.462 Base-Backbone interact. energy: -0.241 local terms energy: -118.262488 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -12.017 tors. eta vs tors. theta energy: -19.119 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: 8 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -304.573833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.573833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.084764 (E_RNA) where: Base-Base interactions energy: -188.735 where: short stacking energy: -86.842 Base-Backbone interact. energy: -0.022 local terms energy: -116.327495 where: bonds (distance) C4'-P energy: -31.126 bonds (distance) P-C4' energy: -14.478 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -26.336 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -302.167374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.167374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.376063 (E_RNA) where: Base-Base interactions energy: -199.150 where: short stacking energy: -91.170 Base-Backbone interact. energy: -1.478 local terms energy: -101.749012 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -19.049 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -20.634 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -515.049583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.049583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.858834 (E_RNA) where: Base-Base interactions energy: -348.528 where: short stacking energy: -140.456 Base-Backbone interact. energy: -0.195 local terms energy: -167.135794 where: bonds (distance) C4'-P energy: -35.526 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -36.410 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -42.327 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -473.735691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.735691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.941098 (E_RNA) where: Base-Base interactions energy: -314.205 where: short stacking energy: -145.929 Base-Backbone interact. energy: -0.522 local terms energy: -159.214603 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -34.510 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -45.404 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -465.710548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.710548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.647307 (E_RNA) where: Base-Base interactions energy: -312.384 where: short stacking energy: -141.686 Base-Backbone interact. energy: -0.133 local terms energy: -154.129610 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -44.490 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -446.174780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.174780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.379121 (E_RNA) where: Base-Base interactions energy: -295.871 where: short stacking energy: -133.222 Base-Backbone interact. energy: -0.691 local terms energy: -149.816639 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -37.454 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: 9 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -435.514824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.514824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.715438 (E_RNA) where: Base-Base interactions energy: -297.993 where: short stacking energy: -122.408 Base-Backbone interact. energy: -0.308 local terms energy: -137.414343 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -36.553 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: 4 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -392.662596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.662596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.884283 (E_RNA) where: Base-Base interactions energy: -266.259 where: short stacking energy: -111.372 Base-Backbone interact. energy: 1.908 local terms energy: -128.533570 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -24.216 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: 7 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -352.312847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.312847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.591807 (E_RNA) where: Base-Base interactions energy: -229.060 where: short stacking energy: -94.073 Base-Backbone interact. energy: -1.552 local terms energy: -121.979496 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -19.938 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -323.272094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.272094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.411610 (E_RNA) where: Base-Base interactions energy: -198.234 where: short stacking energy: -100.826 Base-Backbone interact. energy: 0.783 local terms energy: -125.960493 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -23.296 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -33.502 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -296.091360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.091360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.537827 (E_RNA) where: Base-Base interactions energy: -183.836 where: short stacking energy: -72.104 Base-Backbone interact. energy: -0.443 local terms energy: -112.258439 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -17.781 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -312.985245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.985245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.030389 (E_RNA) where: Base-Base interactions energy: -199.315 where: short stacking energy: -71.035 Base-Backbone interact. energy: -0.254 local terms energy: -113.461214 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -14.669 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: 6 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -476.604184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.604184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.647746 (E_RNA) where: Base-Base interactions energy: -317.731 where: short stacking energy: -148.964 Base-Backbone interact. energy: 0.052 local terms energy: -158.968967 where: bonds (distance) C4'-P energy: -31.678 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -37.521 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -42.363 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: 1 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -506.329848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.329848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.799293 (E_RNA) where: Base-Base interactions energy: -357.640 where: short stacking energy: -144.103 Base-Backbone interact. energy: -0.372 local terms energy: -148.787335 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -40.622 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -455.281912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.281912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.767117 (E_RNA) where: Base-Base interactions energy: -302.487 where: short stacking energy: -141.432 Base-Backbone interact. energy: -0.278 local terms energy: -153.002124 where: bonds (distance) C4'-P energy: -30.836 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -43.168 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -453.570849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.570849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.831456 (E_RNA) where: Base-Base interactions energy: -299.417 where: short stacking energy: -128.085 Base-Backbone interact. energy: -0.141 local terms energy: -154.272804 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -33.039 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -37.048 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -446.821206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.821206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.167748 (E_RNA) where: Base-Base interactions energy: -294.976 where: short stacking energy: -126.352 Base-Backbone interact. energy: -0.828 local terms energy: -151.363427 where: bonds (distance) C4'-P energy: -31.558 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -37.596 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -421.717354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.717354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.202998 (E_RNA) where: Base-Base interactions energy: -283.770 where: short stacking energy: -117.386 Base-Backbone interact. energy: -0.313 local terms energy: -138.119483 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -39.067 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -316.523014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.523014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.729163 (E_RNA) where: Base-Base interactions energy: -193.231 where: short stacking energy: -91.365 Base-Backbone interact. energy: -0.054 local terms energy: -123.444166 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -23.313 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -25.440 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: 7 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -358.606376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.606376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.653415 (E_RNA) where: Base-Base interactions energy: -226.629 where: short stacking energy: -115.384 Base-Backbone interact. energy: -0.767 local terms energy: -131.256928 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -25.852 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -296.173957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.173957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.210254 (E_RNA) where: Base-Base interactions energy: -189.799 where: short stacking energy: -83.105 Base-Backbone interact. energy: -0.271 local terms energy: -106.139687 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -21.106 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -12.828 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: 10, replica: 2 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -287.749326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.749326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.139221 (E_RNA) where: Base-Base interactions energy: -175.730 where: short stacking energy: -64.341 Base-Backbone interact. energy: -0.412 local terms energy: -111.996737 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -22.360 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -19.427 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -476.856852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.856852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.367324 (E_RNA) where: Base-Base interactions energy: -329.805 where: short stacking energy: -140.645 Base-Backbone interact. energy: 0.671 local terms energy: -148.233505 where: bonds (distance) C4'-P energy: -30.981 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -38.242 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: 2, replica: 1 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -502.364503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.364503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.837582 (E_RNA) where: Base-Base interactions energy: -343.832 where: short stacking energy: -141.756 Base-Backbone interact. energy: -1.023 local terms energy: -157.982230 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -41.283 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -454.226638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.226638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.610863 (E_RNA) where: Base-Base interactions energy: -303.675 where: short stacking energy: -135.632 Base-Backbone interact. energy: -0.255 local terms energy: -150.680242 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -35.543 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: 4, replica: 4 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -442.479059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.479059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.798947 (E_RNA) where: Base-Base interactions energy: -295.237 where: short stacking energy: -134.049 Base-Backbone interact. energy: -0.559 local terms energy: -147.002530 where: bonds (distance) C4'-P energy: -29.958 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -38.158 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -407.686656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.686656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.743183 (E_RNA) where: Base-Base interactions energy: -269.536 where: short stacking energy: -119.008 Base-Backbone interact. energy: 0.422 local terms energy: -138.629734 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -36.845 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -438.652433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.652433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.022192 (E_RNA) where: Base-Base interactions energy: -307.563 where: short stacking energy: -134.055 Base-Backbone interact. energy: -0.198 local terms energy: -131.260797 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -42.402 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -349.546470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.546470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.756856 (E_RNA) where: Base-Base interactions energy: -226.326 where: short stacking energy: -101.772 Base-Backbone interact. energy: -0.468 local terms energy: -122.963099 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -32.233 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -345.688046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.688046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.136292 (E_RNA) where: Base-Base interactions energy: -214.518 where: short stacking energy: -91.440 Base-Backbone interact. energy: 1.557 local terms energy: -133.175529 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -23.978 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: 10 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -314.660448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.660448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.122166 (E_RNA) where: Base-Base interactions energy: -192.121 where: short stacking energy: -98.348 Base-Backbone interact. energy: -0.350 local terms energy: -122.651072 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -28.123 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -310.919217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.919217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.522912 (E_RNA) where: Base-Base interactions energy: -196.986 where: short stacking energy: -93.921 Base-Backbone interact. energy: -1.123 local terms energy: -113.414330 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -17.421 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -506.320383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.320383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.450580 (E_RNA) where: Base-Base interactions energy: -347.884 where: short stacking energy: -144.696 Base-Backbone interact. energy: -0.754 local terms energy: -157.812501 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -32.224 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -43.504 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -459.131000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.131000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.265015 (E_RNA) where: Base-Base interactions energy: -306.426 where: short stacking energy: -136.058 Base-Backbone interact. energy: -0.088 local terms energy: -152.751192 where: bonds (distance) C4'-P energy: -30.969 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -40.464 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -456.780554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.780554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.010736 (E_RNA) where: Base-Base interactions energy: -305.164 where: short stacking energy: -135.818 Base-Backbone interact. energy: -0.077 local terms energy: -151.770370 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -35.032 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -43.902 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -429.882109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.882109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.950966 (E_RNA) where: Base-Base interactions energy: -288.243 where: short stacking energy: -133.805 Base-Backbone interact. energy: -1.044 local terms energy: -140.664351 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -38.459 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: 9 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -425.238451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.238451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.343007 (E_RNA) where: Base-Base interactions energy: -273.394 where: short stacking energy: -125.575 Base-Backbone interact. energy: -0.257 local terms energy: -151.692629 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -34.542 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -40.335 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -397.485094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.485094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.805677 (E_RNA) where: Base-Base interactions energy: -275.088 where: short stacking energy: -124.777 Base-Backbone interact. energy: -0.155 local terms energy: -122.562382 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -32.444 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: 7 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -328.188124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.188124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.349156 (E_RNA) where: Base-Base interactions energy: -198.070 where: short stacking energy: -90.043 Base-Backbone interact. energy: -0.200 local terms energy: -130.079255 where: bonds (distance) C4'-P energy: -31.344 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -24.628 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -379.877322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.877322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.040134 (E_RNA) where: Base-Base interactions energy: -248.372 where: short stacking energy: -116.151 Base-Backbone interact. energy: -0.086 local terms energy: -131.581976 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -35.718 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: 2 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -318.561171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.561171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.044033 (E_RNA) where: Base-Base interactions energy: -204.857 where: short stacking energy: -91.941 Base-Backbone interact. energy: 2.476 local terms energy: -116.662663 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -24.026 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -17.441 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: 170 Temperature: 1.350000 Total energy: -288.101368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.101368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.327834 (E_RNA) where: Base-Base interactions energy: -193.785 where: short stacking energy: -78.517 Base-Backbone interact. energy: -0.754 local terms energy: -93.788340 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -5.445 tors. eta vs tors. theta energy: -14.713 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -515.857995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.857995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.684623 (E_RNA) where: Base-Base interactions energy: -359.921 where: short stacking energy: -144.514 Base-Backbone interact. energy: -1.595 local terms energy: -155.168262 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -44.684 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -456.055516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.055516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.134157 (E_RNA) where: Base-Base interactions energy: -308.769 where: short stacking energy: -137.066 Base-Backbone interact. energy: -0.351 local terms energy: -147.015003 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -36.767 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: 3 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -458.123062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.123062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.434082 (E_RNA) where: Base-Base interactions energy: -310.119 where: short stacking energy: -137.300 Base-Backbone interact. energy: -0.131 local terms energy: -148.183962 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -33.415 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -42.424 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: 171 Temperature: 1.050000 Total energy: -452.667957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.667957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.212572 (E_RNA) where: Base-Base interactions energy: -305.083 where: short stacking energy: -132.858 Base-Backbone interact. energy: -0.542 local terms energy: -147.587979 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -35.906 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -37.665 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -439.685441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.685441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.754249 (E_RNA) where: Base-Base interactions energy: -301.330 where: short stacking energy: -133.568 Base-Backbone interact. energy: -0.051 local terms energy: -138.373415 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -39.249 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -319.712099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.712099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.051678 (E_RNA) where: Base-Base interactions energy: -199.374 where: short stacking energy: -89.471 Base-Backbone interact. energy: -0.090 local terms energy: -120.587196 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -32.636 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -18.614 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -418.599428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.599428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.078022 (E_RNA) where: Base-Base interactions energy: -277.650 where: short stacking energy: -120.117 Base-Backbone interact. energy: -0.002 local terms energy: -141.426307 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -41.151 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -335.875963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.875963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.074111 (E_RNA) where: Base-Base interactions energy: -204.529 where: short stacking energy: -98.027 Base-Backbone interact. energy: -0.184 local terms energy: -131.360938 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -22.296 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: 8 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -316.288638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.288638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.751139 (E_RNA) where: Base-Base interactions energy: -192.038 where: short stacking energy: -81.453 Base-Backbone interact. energy: 0.170 local terms energy: -125.883417 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -22.590 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -298.473642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.473642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.299097 (E_RNA) where: Base-Base interactions energy: -208.593 where: short stacking energy: -103.687 Base-Backbone interact. energy: -0.329 local terms energy: -90.377153 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -15.619 flat angles C4'-P-C4' energy: -20.752 flat angles P-C4'-P energy: -8.062 tors. eta vs tors. theta energy: -21.695 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -468.854842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.854842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.386810 (E_RNA) where: Base-Base interactions energy: -332.036 where: short stacking energy: -138.315 Base-Backbone interact. energy: -1.114 local terms energy: -136.236595 where: bonds (distance) C4'-P energy: -30.776 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -27.381 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -497.455601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.455601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.480000 (E_RNA) where: Base-Base interactions energy: -351.843 where: short stacking energy: -144.480 Base-Backbone interact. energy: -0.103 local terms energy: -145.533776 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -41.039 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: 3 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -458.722906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.722906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.351531 (E_RNA) where: Base-Base interactions energy: -310.764 where: short stacking energy: -138.765 Base-Backbone interact. energy: -0.426 local terms energy: -148.160977 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -43.011 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: 4, replica: 9 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -454.100966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.100966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.743140 (E_RNA) where: Base-Base interactions energy: -327.612 where: short stacking energy: -132.356 Base-Backbone interact. energy: -0.329 local terms energy: -126.802394 where: bonds (distance) C4'-P energy: -16.882 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -36.255 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: 5, replica: 4 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -423.060064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.060064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.195564 (E_RNA) where: Base-Base interactions energy: -275.948 where: short stacking energy: -122.861 Base-Backbone interact. energy: -0.078 local terms energy: -147.170419 where: bonds (distance) C4'-P energy: -30.951 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -37.632 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: 172 Temperature: 1.150000 Total energy: -344.736999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.736999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.960451 (E_RNA) where: Base-Base interactions energy: -211.800 where: short stacking energy: -105.762 Base-Backbone interact. energy: -0.576 local terms energy: -132.584344 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -35.347 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -24.792 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: 5 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -407.321125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.321125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.419694 (E_RNA) where: Base-Base interactions energy: -277.461 where: short stacking energy: -120.890 Base-Backbone interact. energy: -0.139 local terms energy: -129.818905 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -29.422 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: 2 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -321.686770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.686770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.806434 (E_RNA) where: Base-Base interactions energy: -204.032 where: short stacking energy: -82.378 Base-Backbone interact. energy: -0.404 local terms energy: -117.370886 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -14.426 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -24.566 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: 8 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -310.991933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.991933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.238449 (E_RNA) where: Base-Base interactions energy: -197.901 where: short stacking energy: -93.941 Base-Backbone interact. energy: -0.549 local terms energy: -112.788091 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -25.186 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: 10 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -322.111065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.111065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.382744 (E_RNA) where: Base-Base interactions energy: -215.194 where: short stacking energy: -95.746 Base-Backbone interact. energy: 0.105 local terms energy: -107.293893 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -19.609 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: 1, replica: 6 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -468.766400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.766400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.484243 (E_RNA) where: Base-Base interactions energy: -319.132 where: short stacking energy: -130.953 Base-Backbone interact. energy: -0.585 local terms energy: -149.767785 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -36.720 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -497.183767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.183767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.347301 (E_RNA) where: Base-Base interactions energy: -333.631 where: short stacking energy: -145.124 Base-Backbone interact. energy: -0.140 local terms energy: -163.576057 where: bonds (distance) C4'-P energy: -31.159 bonds (distance) P-C4' energy: -36.097 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -43.297 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -458.050518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.050518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.165309 (E_RNA) where: Base-Base interactions energy: -311.456 where: short stacking energy: -141.616 Base-Backbone interact. energy: -0.199 local terms energy: -146.510449 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -37.939 flat angles P-C4'-P energy: -13.801 tors. eta vs tors. theta energy: -40.721 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: 173 Temperature: 1.050000 Total energy: -462.236147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.236147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.670683 (E_RNA) where: Base-Base interactions energy: -323.358 where: short stacking energy: -129.992 Base-Backbone interact. energy: -0.403 local terms energy: -138.908989 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -36.465 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -434.328741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.328741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.582137 (E_RNA) where: Base-Base interactions energy: -293.469 where: short stacking energy: -126.178 Base-Backbone interact. energy: -0.466 local terms energy: -140.646814 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -36.751 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -388.051632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.051632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.187808 (E_RNA) where: Base-Base interactions energy: -245.857 where: short stacking energy: -99.675 Base-Backbone interact. energy: -0.534 local terms energy: -141.796738 where: bonds (distance) C4'-P energy: -31.173 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -24.091 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -347.098408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.098408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.649011 (E_RNA) where: Base-Base interactions energy: -221.192 where: short stacking energy: -113.007 Base-Backbone interact. energy: -0.149 local terms energy: -126.308949 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -31.943 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -327.463589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.463589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.506885 (E_RNA) where: Base-Base interactions energy: -212.642 where: short stacking energy: -115.440 Base-Backbone interact. energy: -0.216 local terms energy: -114.649156 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -15.713 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -34.077 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: 2 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -302.271658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.271658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.773442 (E_RNA) where: Base-Base interactions energy: -191.589 where: short stacking energy: -85.939 Base-Backbone interact. energy: -0.958 local terms energy: -110.226237 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -17.598 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -18.636 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -335.249193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.249193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.249193 (E_RNA) where: Base-Base interactions energy: -217.645 where: short stacking energy: -102.595 Base-Backbone interact. energy: -0.258 local terms energy: -117.345904 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -20.368 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -26.168 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: 174 Temperature: 0.900000 Total energy: -515.939670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.939670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.281246 (E_RNA) where: Base-Base interactions energy: -355.969 where: short stacking energy: -140.548 Base-Backbone interact. energy: -0.218 local terms energy: -160.094931 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -32.174 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -41.357 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -478.816329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.816329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.511139 (E_RNA) where: Base-Base interactions energy: -326.403 where: short stacking energy: -145.370 Base-Backbone interact. energy: -0.208 local terms energy: -152.900382 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -43.976 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -465.584819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.584819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.051306 (E_RNA) where: Base-Base interactions energy: -306.463 where: short stacking energy: -136.651 Base-Backbone interact. energy: -0.015 local terms energy: -159.573865 where: bonds (distance) C4'-P energy: -37.265 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -41.732 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -459.964550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.964550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.276624 (E_RNA) where: Base-Base interactions energy: -311.465 where: short stacking energy: -125.928 Base-Backbone interact. energy: 1.273 local terms energy: -150.085245 where: bonds (distance) C4'-P energy: -33.236 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -39.247 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -427.407855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.407855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.539095 (E_RNA) where: Base-Base interactions energy: -282.218 where: short stacking energy: -127.960 Base-Backbone interact. energy: -0.963 local terms energy: -144.358104 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -42.006 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: 5 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -406.093334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.093334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.162374 (E_RNA) where: Base-Base interactions energy: -272.481 where: short stacking energy: -113.607 Base-Backbone interact. energy: -1.601 local terms energy: -132.080717 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -32.748 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -337.286695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.286695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.480165 (E_RNA) where: Base-Base interactions energy: -221.295 where: short stacking energy: -103.858 Base-Backbone interact. energy: 0.637 local terms energy: -116.822370 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -24.033 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -321.451355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.451355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.236959 (E_RNA) where: Base-Base interactions energy: -213.927 where: short stacking energy: -90.316 Base-Backbone interact. energy: 0.182 local terms energy: -108.491658 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -20.014 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -15.813 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -337.554306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.554306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.734105 (E_RNA) where: Base-Base interactions energy: -217.706 where: short stacking energy: -109.016 Base-Backbone interact. energy: -0.846 local terms energy: -119.181788 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -26.487 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: 2 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -307.326477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.326477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.839730 (E_RNA) where: Base-Base interactions energy: -192.929 where: short stacking energy: -84.366 Base-Backbone interact. energy: -0.767 local terms energy: -114.143950 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -21.426 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -527.040751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.040751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.550033 (E_RNA) where: Base-Base interactions energy: -362.896 where: short stacking energy: -145.062 Base-Backbone interact. energy: -0.417 local terms energy: -164.236648 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -35.075 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -42.693 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -476.437044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.437044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.144523 (E_RNA) where: Base-Base interactions energy: -316.403 where: short stacking energy: -142.194 Base-Backbone interact. energy: 0.590 local terms energy: -161.331301 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -36.509 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -43.085 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -470.584659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.584659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.175338 (E_RNA) where: Base-Base interactions energy: -318.746 where: short stacking energy: -135.030 Base-Backbone interact. energy: -0.054 local terms energy: -152.375379 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -26.599 tors. eta vs tors. theta energy: -42.676 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -446.941287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.941287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.190241 (E_RNA) where: Base-Base interactions energy: -305.421 where: short stacking energy: -125.180 Base-Backbone interact. energy: -0.604 local terms energy: -141.165411 where: bonds (distance) C4'-P energy: -30.360 bonds (distance) P-C4' energy: -32.509 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -29.804 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -452.557190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.557190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.384158 (E_RNA) where: Base-Base interactions energy: -302.502 where: short stacking energy: -145.436 Base-Backbone interact. energy: -0.169 local terms energy: -150.713060 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -32.938 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -421.372753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.372753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.380555 (E_RNA) where: Base-Base interactions energy: -272.894 where: short stacking energy: -129.746 Base-Backbone interact. energy: -0.051 local terms energy: -148.435392 where: bonds (distance) C4'-P energy: -31.708 bonds (distance) P-C4' energy: -31.640 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -32.766 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: 7 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -343.274352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.274352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.422094 (E_RNA) where: Base-Base interactions energy: -226.149 where: short stacking energy: -106.023 Base-Backbone interact. energy: 2.046 local terms energy: -119.318592 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -20.460 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: 10 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -349.460702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.460702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.091581 (E_RNA) where: Base-Base interactions energy: -240.708 where: short stacking energy: -105.621 Base-Backbone interact. energy: -0.761 local terms energy: -108.622654 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -20.365 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -331.162054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.162054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.727065 (E_RNA) where: Base-Base interactions energy: -218.250 where: short stacking energy: -78.224 Base-Backbone interact. energy: 0.288 local terms energy: -113.765899 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -21.334 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: 10, replica: 2 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -307.305573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.305573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.591560 (E_RNA) where: Base-Base interactions energy: -192.016 where: short stacking energy: -83.396 Base-Backbone interact. energy: -0.504 local terms energy: -115.071031 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -9.496 tors. eta vs tors. theta energy: -21.157 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -521.890934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.890934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.055040 (E_RNA) where: Base-Base interactions energy: -366.196 where: short stacking energy: -147.172 Base-Backbone interact. energy: -0.573 local terms energy: -155.286336 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -44.833 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -480.514065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.514065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.864104 (E_RNA) where: Base-Base interactions energy: -336.217 where: short stacking energy: -157.026 Base-Backbone interact. energy: 1.220 local terms energy: -145.867866 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -42.301 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: 3, replica: 6 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -457.685916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.685916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.918618 (E_RNA) where: Base-Base interactions energy: -302.278 where: short stacking energy: -128.571 Base-Backbone interact. energy: -0.114 local terms energy: -155.526391 where: bonds (distance) C4'-P energy: -31.899 bonds (distance) P-C4' energy: -32.541 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -36.873 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: 4 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -454.009590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.009590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.824954 (E_RNA) where: Base-Base interactions energy: -306.828 where: short stacking energy: -130.093 Base-Backbone interact. energy: -0.957 local terms energy: -147.040267 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -39.690 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: 5, replica: 9 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -440.351358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.351358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.998495 (E_RNA) where: Base-Base interactions energy: -295.353 where: short stacking energy: -126.273 Base-Backbone interact. energy: -0.009 local terms energy: -145.636479 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -37.285 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: 6, replica: 5 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -403.927579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.927579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.208681 (E_RNA) where: Base-Base interactions energy: -262.873 where: short stacking energy: -117.577 Base-Backbone interact. energy: -0.365 local terms energy: -140.971333 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -34.606 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: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -381.261020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.261020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.375403 (E_RNA) where: Base-Base interactions energy: -241.495 where: short stacking energy: -110.847 Base-Backbone interact. energy: -0.292 local terms energy: -139.588596 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -31.469 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -34.968 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -356.336782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.336782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.398003 (E_RNA) where: Base-Base interactions energy: -244.688 where: short stacking energy: -109.764 Base-Backbone interact. energy: 1.852 local terms energy: -113.562098 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: -23.313 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: 176 Temperature: 1.300000 Total energy: -295.510025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.510025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.230715 (E_RNA) where: Base-Base interactions energy: -190.114 where: short stacking energy: -85.772 Base-Backbone interact. energy: -0.049 local terms energy: -106.067269 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -18.463 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: -22.693 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: 8 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -293.805276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.805276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.881095 (E_RNA) where: Base-Base interactions energy: -176.029 where: short stacking energy: -78.657 Base-Backbone interact. energy: -1.306 local terms energy: -116.546187 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -16.852 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: 1 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -506.973428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.973428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.450675 (E_RNA) where: Base-Base interactions energy: -357.731 where: short stacking energy: -141.900 Base-Backbone interact. energy: -0.207 local terms energy: -149.513335 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -42.696 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -468.623278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.623278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.739833 (E_RNA) where: Base-Base interactions energy: -314.555 where: short stacking energy: -137.526 Base-Backbone interact. energy: -0.309 local terms energy: -153.875369 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -32.485 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -44.140 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -457.440641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.440641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.618638 (E_RNA) where: Base-Base interactions energy: -298.864 where: short stacking energy: -131.935 Base-Backbone interact. energy: -0.260 local terms energy: -158.494563 where: bonds (distance) C4'-P energy: -31.708 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -42.790 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: 9 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -426.519920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.519920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.590171 (E_RNA) where: Base-Base interactions energy: -279.225 where: short stacking energy: -129.747 Base-Backbone interact. energy: -0.478 local terms energy: -146.887121 where: bonds (distance) C4'-P energy: -28.112 bonds (distance) P-C4' energy: -33.450 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -37.317 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: 4 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -453.188482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.188482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.376166 (E_RNA) where: Base-Base interactions energy: -303.604 where: short stacking energy: -132.366 Base-Backbone interact. energy: -0.047 local terms energy: -149.725689 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -32.236 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -42.509 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: 5 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -415.428675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.428675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.970619 (E_RNA) where: Base-Base interactions energy: -283.696 where: short stacking energy: -115.455 Base-Backbone interact. energy: -0.122 local terms energy: -132.152131 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -33.195 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -379.964357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.964357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.238710 (E_RNA) where: Base-Base interactions energy: -248.143 where: short stacking energy: -101.044 Base-Backbone interact. energy: -1.572 local terms energy: -130.523333 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -31.612 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: 7 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -323.729617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.729617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.919406 (E_RNA) where: Base-Base interactions energy: -211.518 where: short stacking energy: -98.786 Base-Backbone interact. energy: -0.266 local terms energy: -112.135496 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -26.435 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: 177 Temperature: 1.300000 Total energy: -319.215951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.215951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.602827 (E_RNA) where: Base-Base interactions energy: -205.865 where: short stacking energy: -96.982 Base-Backbone interact. energy: -0.753 local terms energy: -112.984790 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -17.839 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -22.547 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: 10, replica: 8 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -281.971586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.971586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.128493 (E_RNA) where: Base-Base interactions energy: -186.661 where: short stacking energy: -77.837 Base-Backbone interact. energy: -0.388 local terms energy: -95.080077 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -8.391 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: 178 Temperature: 0.900000 Total energy: -504.280556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.280556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.549942 (E_RNA) where: Base-Base interactions energy: -350.184 where: short stacking energy: -138.506 Base-Backbone interact. energy: -0.475 local terms energy: -153.890568 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -32.969 flat angles C4'-P-C4' energy: -23.535 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -469.544032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.544032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.823454 (E_RNA) where: Base-Base interactions energy: -322.928 where: short stacking energy: -140.279 Base-Backbone interact. energy: -0.341 local terms energy: -146.554712 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -41.994 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -450.313906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.313906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.526274 (E_RNA) where: Base-Base interactions energy: -308.280 where: short stacking energy: -137.036 Base-Backbone interact. energy: -0.094 local terms energy: -142.152206 where: bonds (distance) C4'-P energy: -29.391 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -38.709 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -451.139536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.139536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.543291 (E_RNA) where: Base-Base interactions energy: -295.390 where: short stacking energy: -134.855 Base-Backbone interact. energy: -0.241 local terms energy: -155.912401 where: bonds (distance) C4'-P energy: -31.273 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -44.228 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -435.469023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.469023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.849925 (E_RNA) where: Base-Base interactions energy: -294.011 where: short stacking energy: -123.914 Base-Backbone interact. energy: -0.324 local terms energy: -141.515201 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -39.529 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -423.648155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.648155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.760083 (E_RNA) where: Base-Base interactions energy: -275.364 where: short stacking energy: -107.760 Base-Backbone interact. energy: 0.033 local terms energy: -148.428977 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -32.289 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -40.806 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: 10 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -350.977882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.977882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.335103 (E_RNA) where: Base-Base interactions energy: -219.195 where: short stacking energy: -104.796 Base-Backbone interact. energy: -1.083 local terms energy: -131.056963 where: bonds (distance) C4'-P energy: -30.460 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -23.176 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -314.960969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.960969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.960969 (E_RNA) where: Base-Base interactions energy: -192.650 where: short stacking energy: -77.851 Base-Backbone interact. energy: -0.005 local terms energy: -122.305983 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -34.029 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -19.222 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: 178 Temperature: 1.300000 Total energy: -302.262263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.262263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.328481 (E_RNA) where: Base-Base interactions energy: -195.942 where: short stacking energy: -80.153 Base-Backbone interact. energy: -0.340 local terms energy: -106.046808 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -17.505 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -278.898187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.898187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.951190 (E_RNA) where: Base-Base interactions energy: -170.159 where: short stacking energy: -78.610 Base-Backbone interact. energy: 1.154 local terms energy: -109.945454 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -23.386 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -20.770 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: 1, replica: 1 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -506.570253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.570253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.015050 (E_RNA) where: Base-Base interactions energy: -344.471 where: short stacking energy: -139.518 Base-Backbone interact. energy: -0.703 local terms energy: -161.841781 where: bonds (distance) C4'-P energy: -31.534 bonds (distance) P-C4' energy: -34.042 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -43.219 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -469.661247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.661247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.320992 (E_RNA) where: Base-Base interactions energy: -317.127 where: short stacking energy: -139.616 Base-Backbone interact. energy: -0.343 local terms energy: -152.851685 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -39.424 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: 3, replica: 3 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -456.179772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.179772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.570536 (E_RNA) where: Base-Base interactions energy: -306.932 where: short stacking energy: -133.121 Base-Backbone interact. energy: -1.166 local terms energy: -148.472176 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -43.708 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: 4, replica: 9 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -462.583752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.583752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.955540 (E_RNA) where: Base-Base interactions energy: -313.405 where: short stacking energy: -156.349 Base-Backbone interact. energy: -0.012 local terms energy: -149.539015 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -46.289 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: 5, replica: 4 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -442.218495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.218495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.698148 (E_RNA) where: Base-Base interactions energy: -321.866 where: short stacking energy: -129.623 Base-Backbone interact. energy: -0.151 local terms energy: -120.681102 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -20.092 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -29.652 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -436.810177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.810177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.840693 (E_RNA) where: Base-Base interactions energy: -287.494 where: short stacking energy: -127.112 Base-Backbone interact. energy: -1.364 local terms energy: -147.982967 where: bonds (distance) C4'-P energy: -29.819 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -41.425 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: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -385.009141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.009141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.212253 (E_RNA) where: Base-Base interactions energy: -250.879 where: short stacking energy: -117.759 Base-Backbone interact. energy: -0.360 local terms energy: -133.973427 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -31.169 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -326.583947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.583947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.836950 (E_RNA) where: Base-Base interactions energy: -205.800 where: short stacking energy: -81.552 Base-Backbone interact. energy: -0.502 local terms energy: -120.534661 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -35.529 flat angles C4'-P-C4' energy: -23.998 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -19.117 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -303.349822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.349822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.608234 (E_RNA) where: Base-Base interactions energy: -193.061 where: short stacking energy: -94.405 Base-Backbone interact. energy: -0.476 local terms energy: -110.071343 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -21.024 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: 179 Temperature: 1.350000 Total energy: -291.731829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.731829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.031660 (E_RNA) where: Base-Base interactions energy: -180.349 where: short stacking energy: -77.620 Base-Backbone interact. energy: -1.065 local terms energy: -111.617837 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -12.368 tors. eta vs tors. theta energy: -23.263 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -489.105926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.105926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.254955 (E_RNA) where: Base-Base interactions energy: -336.217 where: short stacking energy: -147.842 Base-Backbone interact. energy: -0.962 local terms energy: -152.076726 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -40.780 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -476.351224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.351224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.655193 (E_RNA) where: Base-Base interactions energy: -308.008 where: short stacking energy: -138.881 Base-Backbone interact. energy: -0.217 local terms energy: -169.430605 where: bonds (distance) C4'-P energy: -32.525 bonds (distance) P-C4' energy: -35.071 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: -44.780 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -466.096655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.096655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.528063 (E_RNA) where: Base-Base interactions energy: -311.256 where: short stacking energy: -136.524 Base-Backbone interact. energy: -0.420 local terms energy: -154.851773 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -32.307 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -43.690 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: 4, replica: 9 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -447.065110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.065110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.560247 (E_RNA) where: Base-Base interactions energy: -303.659 where: short stacking energy: -131.075 Base-Backbone interact. energy: 1.133 local terms energy: -145.034561 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -35.486 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -34.451 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -441.503200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.503200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.143086 (E_RNA) where: Base-Base interactions energy: -301.245 where: short stacking energy: -127.562 Base-Backbone interact. energy: 1.769 local terms energy: -142.666787 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -35.169 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: 6, replica: 5 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -423.518444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.518444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.845021 (E_RNA) where: Base-Base interactions energy: -275.182 where: short stacking energy: -125.239 Base-Backbone interact. energy: -0.891 local terms energy: -148.771916 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -40.558 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -378.199617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.199617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.635556 (E_RNA) where: Base-Base interactions energy: -245.731 where: short stacking energy: -112.381 Base-Backbone interact. energy: -0.261 local terms energy: -132.643676 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -30.073 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -312.691577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.691577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.913410 (E_RNA) where: Base-Base interactions energy: -185.116 where: short stacking energy: -84.248 Base-Backbone interact. energy: -0.342 local terms energy: -127.455617 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -20.502 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: 8 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -308.658193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.658193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.729932 (E_RNA) where: Base-Base interactions energy: -190.311 where: short stacking energy: -93.170 Base-Backbone interact. energy: -0.733 local terms energy: -117.686278 where: bonds (distance) C4'-P energy: -33.008 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -11.458 tors. eta vs tors. theta energy: -23.389 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: 180 Temperature: 1.350000 Total energy: -299.853766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.853766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.952986 (E_RNA) where: Base-Base interactions energy: -180.464 where: short stacking energy: -76.136 Base-Backbone interact. energy: -0.368 local terms energy: -119.121281 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -20.609 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -506.405047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.405047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.052143 (E_RNA) where: Base-Base interactions energy: -349.843 where: short stacking energy: -144.026 Base-Backbone interact. energy: -0.444 local terms energy: -156.764736 where: bonds (distance) C4'-P energy: -30.997 bonds (distance) P-C4' energy: -32.517 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -41.610 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: 2, replica: 6 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -465.393222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.393222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.594899 (E_RNA) where: Base-Base interactions energy: -307.120 where: short stacking energy: -137.115 Base-Backbone interact. energy: -0.381 local terms energy: -158.093698 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -36.469 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -45.347 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: 3 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -451.945113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.945113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.065494 (E_RNA) where: Base-Base interactions energy: -307.240 where: short stacking energy: -134.028 Base-Backbone interact. energy: -0.519 local terms energy: -144.306636 where: bonds (distance) C4'-P energy: -33.518 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -37.744 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -441.047427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.047427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.709892 (E_RNA) where: Base-Base interactions energy: -297.436 where: short stacking energy: -126.346 Base-Backbone interact. energy: -0.022 local terms energy: -144.251858 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -36.306 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -435.308543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.308543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.377602 (E_RNA) where: Base-Base interactions energy: -290.838 where: short stacking energy: -119.716 Base-Backbone interact. energy: -0.223 local terms energy: -144.316632 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -33.393 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -432.065938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.065938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.759232 (E_RNA) where: Base-Base interactions energy: -281.607 where: short stacking energy: -120.966 Base-Backbone interact. energy: -0.995 local terms energy: -150.157456 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -39.484 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -343.784991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.784991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.101124 (E_RNA) where: Base-Base interactions energy: -225.376 where: short stacking energy: -102.816 Base-Backbone interact. energy: -0.178 local terms energy: -118.546610 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -17.487 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: 7 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -330.315010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.315010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.751229 (E_RNA) where: Base-Base interactions energy: -221.208 where: short stacking energy: -98.874 Base-Backbone interact. energy: -0.248 local terms energy: -109.295349 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -21.833 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: 8 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -320.224354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.224354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.435373 (E_RNA) where: Base-Base interactions energy: -204.056 where: short stacking energy: -108.654 Base-Backbone interact. energy: 0.257 local terms energy: -116.636141 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -24.229 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -304.890212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.890212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.952638 (E_RNA) where: Base-Base interactions energy: -179.627 where: short stacking energy: -87.321 Base-Backbone interact. energy: -0.475 local terms energy: -124.851003 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -24.877 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -509.406925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.406925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.607734 (E_RNA) where: Base-Base interactions energy: -346.022 where: short stacking energy: -142.597 Base-Backbone interact. energy: 0.643 local terms energy: -164.229418 where: bonds (distance) C4'-P energy: -31.187 bonds (distance) P-C4' energy: -31.553 flat angles C4'-P-C4' energy: -36.396 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -40.021 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: 182 Temperature: 0.950000 Total energy: -457.718351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.718351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.629238 (E_RNA) where: Base-Base interactions energy: -315.637 where: short stacking energy: -146.689 Base-Backbone interact. energy: -0.631 local terms energy: -142.361197 where: bonds (distance) C4'-P energy: -15.635 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -41.258 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -465.226168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.226168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.860489 (E_RNA) where: Base-Base interactions energy: -320.189 where: short stacking energy: -137.443 Base-Backbone interact. energy: -1.556 local terms energy: -144.115331 where: bonds (distance) C4'-P energy: -35.596 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -35.468 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -439.000166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.000166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.349938 (E_RNA) where: Base-Base interactions energy: -298.530 where: short stacking energy: -121.894 Base-Backbone interact. energy: -0.334 local terms energy: -140.486668 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -32.612 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -460.160965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.160965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.741465 (E_RNA) where: Base-Base interactions energy: -311.616 where: short stacking energy: -133.284 Base-Backbone interact. energy: -1.375 local terms energy: -147.750375 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -33.645 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -33.828 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: 4 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -434.604848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.604848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.292716 (E_RNA) where: Base-Base interactions energy: -299.243 where: short stacking energy: -132.847 Base-Backbone interact. energy: -0.012 local terms energy: -136.038283 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -19.180 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -42.627 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -348.603475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.603475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.608565 (E_RNA) where: Base-Base interactions energy: -229.246 where: short stacking energy: -108.176 Base-Backbone interact. energy: 0.245 local terms energy: -119.607833 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -23.648 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -324.865226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.865226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.589692 (E_RNA) where: Base-Base interactions energy: -194.405 where: short stacking energy: -91.043 Base-Backbone interact. energy: -0.897 local terms energy: -130.287628 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -34.872 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -26.564 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: 9, replica: 8 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -332.160587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.160587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.430075 (E_RNA) where: Base-Base interactions energy: -208.919 where: short stacking energy: -89.972 Base-Backbone interact. energy: -0.266 local terms energy: -123.245242 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -31.878 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -22.911 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: 2 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -302.581691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.581691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.809679 (E_RNA) where: Base-Base interactions energy: -178.763 where: short stacking energy: -87.220 Base-Backbone interact. energy: 1.272 local terms energy: -125.318465 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -33.155 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -26.638 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: 1 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -509.217435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.217435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.533073 (E_RNA) where: Base-Base interactions energy: -347.058 where: short stacking energy: -156.286 Base-Backbone interact. energy: -0.093 local terms energy: -162.381233 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -46.951 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: 2, replica: 6 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -470.724943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.724943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.923949 (E_RNA) where: Base-Base interactions energy: -307.206 where: short stacking energy: -146.783 Base-Backbone interact. energy: -0.009 local terms energy: -163.709479 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -29.182 tors. eta vs tors. theta energy: -44.171 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: 183 Temperature: 1.000000 Total energy: -468.383234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.383234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.557576 (E_RNA) where: Base-Base interactions energy: -316.693 where: short stacking energy: -137.802 Base-Backbone interact. energy: 0.605 local terms energy: -152.469260 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -32.364 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -40.037 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -447.706383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.706383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.784155 (E_RNA) where: Base-Base interactions energy: -314.364 where: short stacking energy: -128.448 Base-Backbone interact. energy: -0.066 local terms energy: -133.353357 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -37.219 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: 3 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -428.290696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.290696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.366037 (E_RNA) where: Base-Base interactions energy: -291.949 where: short stacking energy: -123.881 Base-Backbone interact. energy: -0.182 local terms energy: -137.235257 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -38.259 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -401.627174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.627174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.760226 (E_RNA) where: Base-Base interactions energy: -261.259 where: short stacking energy: -118.628 Base-Backbone interact. energy: -0.105 local terms energy: -140.396578 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -33.163 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: 10 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -367.752156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.752156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.856136 (E_RNA) where: Base-Base interactions energy: -233.918 where: short stacking energy: -101.964 Base-Backbone interact. energy: -1.204 local terms energy: -132.734261 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -27.060 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: 183 Temperature: 1.250000 Total energy: -333.173012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.173012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.378173 (E_RNA) where: Base-Base interactions energy: -208.301 where: short stacking energy: -93.199 Base-Backbone interact. energy: -0.238 local terms energy: -124.838798 where: bonds (distance) C4'-P energy: -30.024 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -21.389 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: 7 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -320.596295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.596295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.743521 (E_RNA) where: Base-Base interactions energy: -206.709 where: short stacking energy: -87.389 Base-Backbone interact. energy: -0.274 local terms energy: -113.760376 where: bonds (distance) C4'-P energy: -11.924 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -24.279 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -290.520326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.520326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.577775 (E_RNA) where: Base-Base interactions energy: -173.742 where: short stacking energy: -68.242 Base-Backbone interact. energy: -0.176 local terms energy: -116.659595 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -12.910 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: 6 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -482.376876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.376876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.980108 (E_RNA) where: Base-Base interactions energy: -329.677 where: short stacking energy: -134.254 Base-Backbone interact. energy: -0.056 local terms energy: -153.247089 where: bonds (distance) C4'-P energy: -29.967 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -43.097 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -497.624324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.624324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.870434 (E_RNA) where: Base-Base interactions energy: -351.840 where: short stacking energy: -147.579 Base-Backbone interact. energy: -0.313 local terms energy: -145.717867 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -39.873 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -444.064866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.064866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.776310 (E_RNA) where: Base-Base interactions energy: -306.837 where: short stacking energy: -133.787 Base-Backbone interact. energy: 2.017 local terms energy: -139.955885 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -35.885 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -454.824138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.824138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.006917 (E_RNA) where: Base-Base interactions energy: -315.034 where: short stacking energy: -130.473 Base-Backbone interact. energy: -0.183 local terms energy: -139.790602 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -38.779 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: 184 Temperature: 1.100000 Total energy: -434.026217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.026217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.568846 (E_RNA) where: Base-Base interactions energy: -294.018 where: short stacking energy: -129.132 Base-Backbone interact. energy: -0.249 local terms energy: -140.302687 where: bonds (distance) C4'-P energy: -29.643 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -35.932 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -384.160145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.160145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.246938 (E_RNA) where: Base-Base interactions energy: -259.659 where: short stacking energy: -119.583 Base-Backbone interact. energy: -0.341 local terms energy: -124.246954 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -22.137 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -29.109 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: 10 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -363.240398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.240398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.579900 (E_RNA) where: Base-Base interactions energy: -233.015 where: short stacking energy: -94.813 Base-Backbone interact. energy: -0.208 local terms energy: -130.356908 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -29.621 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: 8 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -336.641871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.641871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.187138 (E_RNA) where: Base-Base interactions energy: -223.827 where: short stacking energy: -95.053 Base-Backbone interact. energy: -0.125 local terms energy: -113.235399 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -20.912 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: -23.541 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -294.317882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.317882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.443095 (E_RNA) where: Base-Base interactions energy: -183.114 where: short stacking energy: -81.633 Base-Backbone interact. energy: 0.844 local terms energy: -112.172969 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -12.231 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -301.767746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.767746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.952369 (E_RNA) where: Base-Base interactions energy: -190.306 where: short stacking energy: -81.759 Base-Backbone interact. energy: -1.159 local terms energy: -110.487296 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: -18.958 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -485.339874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.339874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.634529 (E_RNA) where: Base-Base interactions energy: -322.201 where: short stacking energy: -144.909 Base-Backbone interact. energy: -0.230 local terms energy: -163.203176 where: bonds (distance) C4'-P energy: -35.562 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -39.807 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -486.139997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.139997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.854848 (E_RNA) where: Base-Base interactions energy: -331.484 where: short stacking energy: -147.108 Base-Backbone interact. energy: -0.084 local terms energy: -155.286419 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -32.114 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -47.405 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -447.770690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.770690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.214576 (E_RNA) where: Base-Base interactions energy: -304.696 where: short stacking energy: -127.585 Base-Backbone interact. energy: 0.217 local terms energy: -143.735432 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -35.513 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: 9 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -463.178809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.178809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.858957 (E_RNA) where: Base-Base interactions energy: -319.122 where: short stacking energy: -143.059 Base-Backbone interact. energy: -0.385 local terms energy: -144.352135 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -31.960 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -36.736 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -431.506378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.506378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.302694 (E_RNA) where: Base-Base interactions energy: -293.338 where: short stacking energy: -133.612 Base-Backbone interact. energy: -0.070 local terms energy: -138.895087 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -40.795 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -405.560044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.560044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.560257 (E_RNA) where: Base-Base interactions energy: -269.289 where: short stacking energy: -115.560 Base-Backbone interact. energy: -0.410 local terms energy: -135.861484 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -30.979 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -30.810 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: 10 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -339.413679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.413679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.659664 (E_RNA) where: Base-Base interactions energy: -223.517 where: short stacking energy: -99.099 Base-Backbone interact. energy: -0.486 local terms energy: -115.657029 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -20.120 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: 2 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -329.618285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.618285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.793923 (E_RNA) where: Base-Base interactions energy: -203.956 where: short stacking energy: -109.791 Base-Backbone interact. energy: -0.045 local terms energy: -125.793084 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -31.882 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -10.009 tors. eta vs tors. theta energy: -32.697 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: 8 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -301.632346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.632346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.743991 (E_RNA) where: Base-Base interactions energy: -183.196 where: short stacking energy: -81.348 Base-Backbone interact. energy: -0.481 local terms energy: -118.066805 where: bonds (distance) C4'-P energy: -32.574 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -19.509 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -20.193 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -304.660666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.660666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.921502 (E_RNA) where: Base-Base interactions energy: -199.418 where: short stacking energy: -94.263 Base-Backbone interact. energy: 0.832 local terms energy: -106.334777 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -18.039 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -21.739 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: 1 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -470.430992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.430992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.506370 (E_RNA) where: Base-Base interactions energy: -307.957 where: short stacking energy: -138.534 Base-Backbone interact. energy: -0.115 local terms energy: -162.433869 where: bonds (distance) C4'-P energy: -30.829 bonds (distance) P-C4' energy: -31.460 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -46.027 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: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -480.678966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.678966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.941703 (E_RNA) where: Base-Base interactions energy: -317.843 where: short stacking energy: -142.500 Base-Backbone interact. energy: -0.430 local terms energy: -162.669182 where: bonds (distance) C4'-P energy: -32.294 bonds (distance) P-C4' energy: -33.502 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -44.012 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: 5 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -443.468596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.468596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.959114 (E_RNA) where: Base-Base interactions energy: -295.895 where: short stacking energy: -119.217 Base-Backbone interact. energy: -0.399 local terms energy: -147.664424 where: bonds (distance) C4'-P energy: -29.338 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -39.126 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: 186 Temperature: 1.050000 Total energy: -456.933814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.933814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.081711 (E_RNA) where: Base-Base interactions energy: -302.689 where: short stacking energy: -138.125 Base-Backbone interact. energy: -0.189 local terms energy: -154.203835 where: bonds (distance) C4'-P energy: -34.762 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -38.796 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: 4 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -441.498471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.498471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.757065 (E_RNA) where: Base-Base interactions energy: -309.575 where: short stacking energy: -143.359 Base-Backbone interact. energy: -0.334 local terms energy: -131.848370 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -22.258 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -37.422 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -432.560700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.560700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.666213 (E_RNA) where: Base-Base interactions energy: -287.502 where: short stacking energy: -129.319 Base-Backbone interact. energy: -0.091 local terms energy: -145.073250 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -42.992 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: 10 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -351.724416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.724416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.933439 (E_RNA) where: Base-Base interactions energy: -233.972 where: short stacking energy: -106.140 Base-Backbone interact. energy: -1.131 local terms energy: -116.830078 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -27.350 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: 2 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -324.667515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.667515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.929421 (E_RNA) where: Base-Base interactions energy: -206.286 where: short stacking energy: -92.300 Base-Backbone interact. energy: 0.361 local terms energy: -119.003904 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -19.983 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -315.442085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.442085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.626564 (E_RNA) where: Base-Base interactions energy: -213.974 where: short stacking energy: -93.781 Base-Backbone interact. energy: -0.899 local terms energy: -100.754334 where: bonds (distance) C4'-P energy: -32.990 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -18.122 flat angles P-C4'-P energy: -6.479 tors. eta vs tors. theta energy: -19.997 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -323.813333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.813333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.208977 (E_RNA) where: Base-Base interactions energy: -211.948 where: short stacking energy: -98.400 Base-Backbone interact. energy: -0.620 local terms energy: -111.641384 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -15.892 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -476.050766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.050766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.326501 (E_RNA) where: Base-Base interactions energy: -317.678 where: short stacking energy: -136.057 Base-Backbone interact. energy: 0.792 local terms energy: -159.439843 where: bonds (distance) C4'-P energy: -32.039 bonds (distance) P-C4' energy: -32.650 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -46.380 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -469.433077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.433077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.553418 (E_RNA) where: Base-Base interactions energy: -315.396 where: short stacking energy: -137.573 Base-Backbone interact. energy: -0.110 local terms energy: -154.047916 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -44.724 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: 187 Temperature: 1.000000 Total energy: -462.847329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.847329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.199606 (E_RNA) where: Base-Base interactions energy: -314.000 where: short stacking energy: -145.685 Base-Backbone interact. energy: -0.287 local terms energy: -148.913288 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -44.799 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: 4, replica: 9 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -454.300140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.300140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.382687 (E_RNA) where: Base-Base interactions energy: -305.369 where: short stacking energy: -136.268 Base-Backbone interact. energy: -2.056 local terms energy: -146.957740 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -43.576 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -429.693095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.693095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.797131 (E_RNA) where: Base-Base interactions energy: -292.142 where: short stacking energy: -125.782 Base-Backbone interact. energy: 0.888 local terms energy: -138.542835 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -38.205 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: 3 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -394.657892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.657892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.953402 (E_RNA) where: Base-Base interactions energy: -258.436 where: short stacking energy: -116.806 Base-Backbone interact. energy: -0.061 local terms energy: -136.456280 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -26.312 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: 10 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -332.211832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.211832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.425399 (E_RNA) where: Base-Base interactions energy: -200.283 where: short stacking energy: -106.439 Base-Backbone interact. energy: 0.399 local terms energy: -132.540913 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -28.037 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -317.245414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.245414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.484798 (E_RNA) where: Base-Base interactions energy: -195.603 where: short stacking energy: -100.419 Base-Backbone interact. energy: -0.674 local terms energy: -121.207672 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -6.287 tors. eta vs tors. theta energy: -27.393 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -334.598293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.598293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.658027 (E_RNA) where: Base-Base interactions energy: -218.698 where: short stacking energy: -90.419 Base-Backbone interact. energy: 0.719 local terms energy: -116.678801 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -25.935 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -288.449317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.449317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.873113 (E_RNA) where: Base-Base interactions energy: -184.444 where: short stacking energy: -94.723 Base-Backbone interact. energy: -0.272 local terms energy: -104.157337 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -25.933 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: 5 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -492.042688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.042688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.110370 (E_RNA) where: Base-Base interactions energy: -322.473 where: short stacking energy: -156.391 Base-Backbone interact. energy: -0.026 local terms energy: -169.611225 where: bonds (distance) C4'-P energy: -29.946 bonds (distance) P-C4' energy: -37.018 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -463.202976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.202976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.730930 (E_RNA) where: Base-Base interactions energy: -317.966 where: short stacking energy: -133.048 Base-Backbone interact. energy: 0.007 local terms energy: -145.772031 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -36.425 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -472.718417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.718417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.445104 (E_RNA) where: Base-Base interactions energy: -313.714 where: short stacking energy: -136.546 Base-Backbone interact. energy: 0.411 local terms energy: -160.142908 where: bonds (distance) C4'-P energy: -33.468 bonds (distance) P-C4' energy: -32.019 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -38.285 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -455.151622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.151622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.697911 (E_RNA) where: Base-Base interactions energy: -296.881 where: short stacking energy: -134.459 Base-Backbone interact. energy: -0.872 local terms energy: -157.945124 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -32.862 flat angles C4'-P-C4' energy: -36.102 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -43.902 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -432.017090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.017090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.703460 (E_RNA) where: Base-Base interactions energy: -287.585 where: short stacking energy: -116.744 Base-Backbone interact. energy: -0.103 local terms energy: -145.015340 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -35.113 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -35.860 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -404.364856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.364856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.553884 (E_RNA) where: Base-Base interactions energy: -258.248 where: short stacking energy: -124.452 Base-Backbone interact. energy: -0.109 local terms energy: -146.197684 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -37.055 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -339.450500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.450500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.536835 (E_RNA) where: Base-Base interactions energy: -216.250 where: short stacking energy: -109.036 Base-Backbone interact. energy: -0.504 local terms energy: -122.782885 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -31.560 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: 188 Temperature: 1.250000 Total energy: -301.552683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.552683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.708702 (E_RNA) where: Base-Base interactions energy: -190.988 where: short stacking energy: -93.370 Base-Backbone interact. energy: -0.688 local terms energy: -110.032444 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -12.567 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: 7 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -311.933367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.933367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.233618 (E_RNA) where: Base-Base interactions energy: -183.703 where: short stacking energy: -75.043 Base-Backbone interact. energy: -0.259 local terms energy: -128.271171 where: bonds (distance) C4'-P energy: -33.592 bonds (distance) P-C4' energy: -32.439 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -17.390 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: 2 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -340.228399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.228399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.302225 (E_RNA) where: Base-Base interactions energy: -234.650 where: short stacking energy: -94.111 Base-Backbone interact. energy: -0.478 local terms energy: -105.173795 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -20.004 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: 5 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -476.578107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.578107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.658357 (E_RNA) where: Base-Base interactions energy: -312.911 where: short stacking energy: -150.785 Base-Backbone interact. energy: -0.307 local terms energy: -163.440551 where: bonds (distance) C4'-P energy: -32.976 bonds (distance) P-C4' energy: -32.445 flat angles C4'-P-C4' energy: -37.341 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -39.362 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -475.567681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.567681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.928148 (E_RNA) where: Base-Base interactions energy: -318.484 where: short stacking energy: -151.869 Base-Backbone interact. energy: -0.060 local terms energy: -157.383785 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -34.542 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -43.817 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -462.686689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.686689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.433223 (E_RNA) where: Base-Base interactions energy: -312.158 where: short stacking energy: -136.888 Base-Backbone interact. energy: -0.551 local terms energy: -150.724280 where: bonds (distance) C4'-P energy: -28.009 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -41.302 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -452.455729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.455729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.789899 (E_RNA) where: Base-Base interactions energy: -305.843 where: short stacking energy: -130.583 Base-Backbone interact. energy: 0.984 local terms energy: -147.930789 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -39.861 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -450.482217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.482217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.749992 (E_RNA) where: Base-Base interactions energy: -301.093 where: short stacking energy: -127.945 Base-Backbone interact. energy: -0.977 local terms energy: -148.680394 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -39.331 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -442.519374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.519374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.880202 (E_RNA) where: Base-Base interactions energy: -305.140 where: short stacking energy: -115.260 Base-Backbone interact. energy: 0.901 local terms energy: -138.641189 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -32.153 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: 8 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -347.607088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.607088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.053489 (E_RNA) where: Base-Base interactions energy: -230.554 where: short stacking energy: -105.969 Base-Backbone interact. energy: -0.425 local terms energy: -117.075115 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -17.618 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -27.438 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -323.193873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.193873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.344462 (E_RNA) where: Base-Base interactions energy: -211.032 where: short stacking energy: -96.742 Base-Backbone interact. energy: -0.592 local terms energy: -111.720153 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -23.635 flat angles P-C4'-P energy: -14.043 tors. eta vs tors. theta energy: -22.395 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: 10 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -306.184108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.184108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.502376 (E_RNA) where: Base-Base interactions energy: -181.639 where: short stacking energy: -84.406 Base-Backbone interact. energy: 0.354 local terms energy: -125.216903 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -36.880 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: -24.659 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: 2 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -304.302128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.302128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.744925 (E_RNA) where: Base-Base interactions energy: -202.719 where: short stacking energy: -90.434 Base-Backbone interact. energy: -0.355 local terms energy: -101.670455 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -17.637 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -18.035 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -487.634855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.634855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.761704 (E_RNA) where: Base-Base interactions energy: -322.416 where: short stacking energy: -137.891 Base-Backbone interact. energy: -0.026 local terms energy: -165.319131 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -34.802 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -41.598 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -471.502293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.502293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.606956 (E_RNA) where: Base-Base interactions energy: -314.527 where: short stacking energy: -143.369 Base-Backbone interact. energy: 0.288 local terms energy: -157.368163 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -44.777 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: 6 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -452.017137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.017137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.028690 (E_RNA) where: Base-Base interactions energy: -310.154 where: short stacking energy: -129.448 Base-Backbone interact. energy: 1.328 local terms energy: -143.203027 where: bonds (distance) C4'-P energy: -30.853 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -35.170 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -454.709600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.709600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.977613 (E_RNA) where: Base-Base interactions energy: -294.033 where: short stacking energy: -125.970 Base-Backbone interact. energy: -0.047 local terms energy: -160.897371 where: bonds (distance) C4'-P energy: -27.702 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -43.430 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: 4 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -440.891375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.891375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.597811 (E_RNA) where: Base-Base interactions energy: -286.451 where: short stacking energy: -129.571 Base-Backbone interact. energy: -0.274 local terms energy: -154.873019 where: bonds (distance) C4'-P energy: -30.928 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -41.818 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -433.949866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.949866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.972070 (E_RNA) where: Base-Base interactions energy: -297.250 where: short stacking energy: -130.028 Base-Backbone interact. energy: -0.318 local terms energy: -136.404156 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -33.354 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: 8 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -345.932966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.932966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.739987 (E_RNA) where: Base-Base interactions energy: -226.160 where: short stacking energy: -102.494 Base-Backbone interact. energy: -0.381 local terms energy: -120.199030 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -33.515 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -18.610 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -341.142875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.142875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.070381 (E_RNA) where: Base-Base interactions energy: -216.367 where: short stacking energy: -104.892 Base-Backbone interact. energy: -0.326 local terms energy: -125.377321 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -25.341 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -294.221782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.221782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.249811 (E_RNA) where: Base-Base interactions energy: -174.001 where: short stacking energy: -81.656 Base-Backbone interact. energy: -0.418 local terms energy: -119.830204 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -21.898 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: 10, replica: 10 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -299.806318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.806318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.421259 (E_RNA) where: Base-Base interactions energy: -200.305 where: short stacking energy: -93.374 Base-Backbone interact. energy: -0.374 local terms energy: -99.742156 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -16.076 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -21.606 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -493.188646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.188646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.686789 (E_RNA) where: Base-Base interactions energy: -329.981 where: short stacking energy: -148.800 Base-Backbone interact. energy: -0.029 local terms energy: -163.676616 where: bonds (distance) C4'-P energy: -31.331 bonds (distance) P-C4' energy: -31.684 flat angles C4'-P-C4' energy: -35.038 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -43.737 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: 2, replica: 9 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -470.741175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.741175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.093403 (E_RNA) where: Base-Base interactions energy: -315.448 where: short stacking energy: -131.570 Base-Backbone interact. energy: -0.172 local terms energy: -155.473029 where: bonds (distance) C4'-P energy: -34.227 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -41.080 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -458.482112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.482112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.086803 (E_RNA) where: Base-Base interactions energy: -298.870 where: short stacking energy: -129.263 Base-Backbone interact. energy: -0.188 local terms energy: -160.028727 where: bonds (distance) C4'-P energy: -32.427 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -39.035 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -437.588631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.588631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.881386 (E_RNA) where: Base-Base interactions energy: -301.247 where: short stacking energy: -130.248 Base-Backbone interact. energy: -0.105 local terms energy: -136.530125 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -34.852 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -443.495069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.495069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.845499 (E_RNA) where: Base-Base interactions energy: -303.013 where: short stacking energy: -145.879 Base-Backbone interact. energy: -0.389 local terms energy: -140.443067 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -45.856 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -438.298275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.298275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.371207 (E_RNA) where: Base-Base interactions energy: -289.503 where: short stacking energy: -127.186 Base-Backbone interact. energy: -0.635 local terms energy: -148.233383 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -33.113 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -37.935 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: 191 Temperature: 1.200000 Total energy: -366.651914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.651914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.103254 (E_RNA) where: Base-Base interactions energy: -250.920 where: short stacking energy: -103.214 Base-Backbone interact. energy: -0.492 local terms energy: -115.691374 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -22.143 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -305.758307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.758307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.867100 (E_RNA) where: Base-Base interactions energy: -198.691 where: short stacking energy: -76.944 Base-Backbone interact. energy: -0.067 local terms energy: -107.109060 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -21.630 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -20.894 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: 191 Temperature: 1.300000 Total energy: -319.419544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.419544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.587015 (E_RNA) where: Base-Base interactions energy: -205.102 where: short stacking energy: -90.536 Base-Backbone interact. energy: -0.156 local terms energy: -114.329073 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -22.511 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -299.861284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.861284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.477717 (E_RNA) where: Base-Base interactions energy: -204.315 where: short stacking energy: -87.454 Base-Backbone interact. energy: -1.145 local terms energy: -95.017341 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -19.052 flat angles P-C4'-P energy: -10.601 tors. eta vs tors. theta energy: -19.641 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: 1, replica: 9 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -488.009359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.009359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.168723 (E_RNA) where: Base-Base interactions energy: -328.015 where: short stacking energy: -149.690 Base-Backbone interact. energy: -0.057 local terms energy: -160.096791 where: bonds (distance) C4'-P energy: -30.647 bonds (distance) P-C4' energy: -33.983 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -42.271 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: 5 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -501.972143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.972143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.647070 (E_RNA) where: Base-Base interactions energy: -335.816 where: short stacking energy: -146.001 Base-Backbone interact. energy: -0.195 local terms energy: -166.636138 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -36.405 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -44.760 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -456.808954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.808954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.886475 (E_RNA) where: Base-Base interactions energy: -309.991 where: short stacking energy: -128.792 Base-Backbone interact. energy: 0.219 local terms energy: -147.114127 where: bonds (distance) C4'-P energy: -30.555 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -36.441 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: 192 Temperature: 1.050000 Total energy: -437.987056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.987056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.230233 (E_RNA) where: Base-Base interactions energy: -296.746 where: short stacking energy: -124.178 Base-Backbone interact. energy: -0.467 local terms energy: -141.017756 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -31.342 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -37.210 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -432.744434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.744434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.196461 (E_RNA) where: Base-Base interactions energy: -290.782 where: short stacking energy: -124.316 Base-Backbone interact. energy: -0.147 local terms energy: -142.268257 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -35.703 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -406.422408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.422408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.641158 (E_RNA) where: Base-Base interactions energy: -282.568 where: short stacking energy: -117.623 Base-Backbone interact. energy: -0.546 local terms energy: -123.527623 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: -31.943 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -371.716362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.716362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.174094 (E_RNA) where: Base-Base interactions energy: -247.330 where: short stacking energy: -113.026 Base-Backbone interact. energy: -1.050 local terms energy: -123.794511 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -31.402 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -24.811 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: 192 Temperature: 1.250000 Total energy: -305.561383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.561383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.575958 (E_RNA) where: Base-Base interactions energy: -208.604 where: short stacking energy: -99.778 Base-Backbone interact. energy: 2.181 local terms energy: -99.152376 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -9.830 tors. eta vs tors. theta energy: -24.140 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: 10 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -333.136708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.136708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.239543 (E_RNA) where: Base-Base interactions energy: -207.953 where: short stacking energy: -98.710 Base-Backbone interact. energy: -0.265 local terms energy: -125.021843 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -32.581 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -27.133 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: 192 Temperature: 1.350000 Total energy: -302.067965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.067965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.383595 (E_RNA) where: Base-Base interactions energy: -181.740 where: short stacking energy: -91.389 Base-Backbone interact. energy: -0.522 local terms energy: -120.122424 where: bonds (distance) C4'-P energy: -33.617 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -22.308 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: 9 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -490.478122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.478122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.998751 (E_RNA) where: Base-Base interactions energy: -335.411 where: short stacking energy: -151.046 Base-Backbone interact. energy: 0.055 local terms energy: -155.642855 where: bonds (distance) C4'-P energy: -31.040 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -43.168 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -486.472290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.472290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.312119 (E_RNA) where: Base-Base interactions energy: -331.407 where: short stacking energy: -151.587 Base-Backbone interact. energy: 0.161 local terms energy: -156.066013 where: bonds (distance) C4'-P energy: -31.335 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -43.566 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: 3, replica: 6 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -454.814104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.814104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.997252 (E_RNA) where: Base-Base interactions energy: -297.458 where: short stacking energy: -128.333 Base-Backbone interact. energy: -0.244 local terms energy: -157.295061 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -41.574 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -429.376221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.376221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.454185 (E_RNA) where: Base-Base interactions energy: -284.896 where: short stacking energy: -127.641 Base-Backbone interact. energy: -0.098 local terms energy: -144.460037 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -40.914 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: 3 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -430.765227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.765227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.827169 (E_RNA) where: Base-Base interactions energy: -297.039 where: short stacking energy: -130.412 Base-Backbone interact. energy: -0.361 local terms energy: -133.427382 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -31.559 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -420.824921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.824921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.114228 (E_RNA) where: Base-Base interactions energy: -291.533 where: short stacking energy: -113.172 Base-Backbone interact. energy: 0.117 local terms energy: -129.698429 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -29.308 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -368.094646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.094646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.505045 (E_RNA) where: Base-Base interactions energy: -238.690 where: short stacking energy: -94.306 Base-Backbone interact. energy: -0.375 local terms energy: -129.439419 where: bonds (distance) C4'-P energy: -31.657 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -25.269 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -322.905198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.905198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.423904 (E_RNA) where: Base-Base interactions energy: -209.817 where: short stacking energy: -99.189 Base-Backbone interact. energy: -0.006 local terms energy: -113.599959 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -31.240 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: 9, replica: 10 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -363.746568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.746568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.982560 (E_RNA) where: Base-Base interactions energy: -234.897 where: short stacking energy: -100.972 Base-Backbone interact. energy: -0.553 local terms energy: -128.532204 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -28.596 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: 10, replica: 7 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -300.676155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.676155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.970268 (E_RNA) where: Base-Base interactions energy: -186.299 where: short stacking energy: -87.485 Base-Backbone interact. energy: -0.227 local terms energy: -114.444506 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -19.310 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: 5 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -494.176842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.176842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.736010 (E_RNA) where: Base-Base interactions energy: -334.998 where: short stacking energy: -139.274 Base-Backbone interact. energy: -1.431 local terms energy: -158.307189 where: bonds (distance) C4'-P energy: -31.504 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -40.146 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: 2, replica: 9 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -474.256460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.256460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.574597 (E_RNA) where: Base-Base interactions energy: -323.199 where: short stacking energy: -143.384 Base-Backbone interact. energy: -0.239 local terms energy: -151.135956 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -35.107 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -42.512 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -449.019593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.019593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.334165 (E_RNA) where: Base-Base interactions energy: -295.375 where: short stacking energy: -129.300 Base-Backbone interact. energy: -0.209 local terms energy: -153.750312 where: bonds (distance) C4'-P energy: -31.680 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -35.337 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -36.525 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -425.007067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.007067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.437108 (E_RNA) where: Base-Base interactions energy: -280.614 where: short stacking energy: -131.380 Base-Backbone interact. energy: -0.295 local terms energy: -144.527684 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -38.670 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -440.129234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.129234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.308381 (E_RNA) where: Base-Base interactions energy: -301.462 where: short stacking energy: -119.294 Base-Backbone interact. energy: -0.272 local terms energy: -138.574061 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -37.329 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -435.617582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.617582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.034927 (E_RNA) where: Base-Base interactions energy: -294.855 where: short stacking energy: -122.447 Base-Backbone interact. energy: -0.243 local terms energy: -140.937680 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -36.129 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -37.660 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -361.342663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.342663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.576912 (E_RNA) where: Base-Base interactions energy: -233.647 where: short stacking energy: -98.664 Base-Backbone interact. energy: -0.047 local terms energy: -127.883779 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -21.361 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -34.408 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -321.309265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.309265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.983994 (E_RNA) where: Base-Base interactions energy: -204.619 where: short stacking energy: -91.887 Base-Backbone interact. energy: -0.046 local terms energy: -117.319612 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -19.446 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -365.547887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.547887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.143652 (E_RNA) where: Base-Base interactions energy: -248.847 where: short stacking energy: -117.664 Base-Backbone interact. energy: -0.355 local terms energy: -116.942090 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -31.826 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -312.773975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.773975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.849072 (E_RNA) where: Base-Base interactions energy: -189.980 where: short stacking energy: -83.015 Base-Backbone interact. energy: -0.274 local terms energy: -122.595114 where: bonds (distance) C4'-P energy: -30.865 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -22.989 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -494.001077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.001077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.130306 (E_RNA) where: Base-Base interactions energy: -335.900 where: short stacking energy: -137.268 Base-Backbone interact. energy: 0.095 local terms energy: -158.325416 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -32.698 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -40.966 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -468.622427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.622427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.754008 (E_RNA) where: Base-Base interactions energy: -326.948 where: short stacking energy: -144.063 Base-Backbone interact. energy: -0.195 local terms energy: -141.610934 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -32.715 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: 9 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -468.229490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.229490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.552403 (E_RNA) where: Base-Base interactions energy: -315.996 where: short stacking energy: -122.470 Base-Backbone interact. energy: -0.715 local terms energy: -151.840678 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -34.717 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -32.353 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: 3 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -452.124194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.124194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.649444 (E_RNA) where: Base-Base interactions energy: -310.900 where: short stacking energy: -131.164 Base-Backbone interact. energy: -0.187 local terms energy: -141.562436 where: bonds (distance) C4'-P energy: -32.622 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -34.361 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: 5, replica: 4 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -411.756028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.756028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.988326 (E_RNA) where: Base-Base interactions energy: -264.977 where: short stacking energy: -121.707 Base-Backbone interact. energy: -0.117 local terms energy: -146.894351 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -32.753 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -37.573 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -432.083094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.083094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.401408 (E_RNA) where: Base-Base interactions energy: -288.626 where: short stacking energy: -116.732 Base-Backbone interact. energy: -0.240 local terms energy: -143.535106 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -31.728 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: 8 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -353.135903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.135903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.202840 (E_RNA) where: Base-Base interactions energy: -234.728 where: short stacking energy: -112.785 Base-Backbone interact. energy: -0.288 local terms energy: -118.186143 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -25.328 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -319.190580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.190580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.493302 (E_RNA) where: Base-Base interactions energy: -196.200 where: short stacking energy: -83.725 Base-Backbone interact. energy: -0.327 local terms energy: -123.965591 where: bonds (distance) C4'-P energy: -30.417 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -22.212 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -320.938046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.938046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.258908 (E_RNA) where: Base-Base interactions energy: -202.441 where: short stacking energy: -95.530 Base-Backbone interact. energy: -0.247 local terms energy: -118.570076 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -32.184 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -23.502 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: 10, replica: 7 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -295.003589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.003589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.265624 (E_RNA) where: Base-Base interactions energy: -201.180 where: short stacking energy: -90.254 Base-Backbone interact. energy: -0.293 local terms energy: -93.792781 where: bonds (distance) C4'-P energy: -14.196 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -20.987 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: -19.162 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -511.186050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.186050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.608602 (E_RNA) where: Base-Base interactions energy: -345.033 where: short stacking energy: -145.318 Base-Backbone interact. energy: -0.891 local terms energy: -165.685002 where: bonds (distance) C4'-P energy: -32.495 bonds (distance) P-C4' energy: -31.803 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -42.114 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: 2, replica: 6 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -463.716934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.716934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.838807 (E_RNA) where: Base-Base interactions energy: -304.214 where: short stacking energy: -138.850 Base-Backbone interact. energy: -0.342 local terms energy: -159.283203 where: bonds (distance) C4'-P energy: -30.494 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -40.919 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: 3 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -441.616571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.616571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.633295 (E_RNA) where: Base-Base interactions energy: -302.331 where: short stacking energy: -136.547 Base-Backbone interact. energy: -0.893 local terms energy: -138.408848 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -11.732 tors. eta vs tors. theta energy: -44.252 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: 196 Temperature: 1.050000 Total energy: -447.691050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.691050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.872585 (E_RNA) where: Base-Base interactions energy: -292.338 where: short stacking energy: -124.766 Base-Backbone interact. energy: -0.147 local terms energy: -155.387953 where: bonds (distance) C4'-P energy: -33.561 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -38.150 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: 1 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -446.006915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.006915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.069616 (E_RNA) where: Base-Base interactions energy: -311.633 where: short stacking energy: -130.804 Base-Backbone interact. energy: -0.508 local terms energy: -133.929330 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -34.297 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: 4 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -422.156141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.156141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.263695 (E_RNA) where: Base-Base interactions energy: -280.155 where: short stacking energy: -120.973 Base-Backbone interact. energy: 0.238 local terms energy: -142.347266 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -37.676 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -364.558316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.558316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.658309 (E_RNA) where: Base-Base interactions energy: -233.832 where: short stacking energy: -116.255 Base-Backbone interact. energy: -0.087 local terms energy: -130.739228 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -33.045 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -25.837 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: 2 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -340.866589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.866589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.038035 (E_RNA) where: Base-Base interactions energy: -221.699 where: short stacking energy: -106.649 Base-Backbone interact. energy: -0.199 local terms energy: -119.140082 where: bonds (distance) C4'-P energy: -28.613 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -27.288 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -297.431725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.431725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.593409 (E_RNA) where: Base-Base interactions energy: -195.727 where: short stacking energy: -98.519 Base-Backbone interact. energy: 0.837 local terms energy: -102.703551 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -9.537 tors. eta vs tors. theta energy: -17.395 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -314.132324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.132324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.786451 (E_RNA) where: Base-Base interactions energy: -197.425 where: short stacking energy: -93.709 Base-Backbone interact. energy: -0.206 local terms energy: -117.155447 where: bonds (distance) C4'-P energy: -15.542 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -27.510 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -517.049543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.049543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.543019 (E_RNA) where: Base-Base interactions energy: -352.804 where: short stacking energy: -149.570 Base-Backbone interact. energy: -0.454 local terms energy: -164.285174 where: bonds (distance) C4'-P energy: -29.760 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -48.596 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -473.295919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.295919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.395098 (E_RNA) where: Base-Base interactions energy: -310.172 where: short stacking energy: -140.009 Base-Backbone interact. energy: 0.128 local terms energy: -163.350686 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -45.730 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -474.920149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.920149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.010104 (E_RNA) where: Base-Base interactions energy: -331.687 where: short stacking energy: -145.697 Base-Backbone interact. energy: -0.164 local terms energy: -143.158284 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -34.363 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -39.960 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: 9 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -442.789240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.789240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.606878 (E_RNA) where: Base-Base interactions energy: -297.754 where: short stacking energy: -130.393 Base-Backbone interact. energy: -1.508 local terms energy: -144.345108 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -35.881 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -38.824 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: 5, replica: 1 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -455.372588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.372588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.518447 (E_RNA) where: Base-Base interactions energy: -298.878 where: short stacking energy: -128.669 Base-Backbone interact. energy: -0.129 local terms energy: -156.511372 where: bonds (distance) C4'-P energy: -30.776 bonds (distance) P-C4' energy: -34.101 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -41.907 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: 4 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -419.077435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.077435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.294478 (E_RNA) where: Base-Base interactions energy: -287.995 where: short stacking energy: -122.095 Base-Backbone interact. energy: 0.118 local terms energy: -131.417376 where: bonds (distance) C4'-P energy: -29.947 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -37.301 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -376.103809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.103809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.480663 (E_RNA) where: Base-Base interactions energy: -247.382 where: short stacking energy: -112.184 Base-Backbone interact. energy: -0.520 local terms energy: -128.577961 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -30.365 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: 197 Temperature: 1.250000 Total energy: -301.283516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.283516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.061546 (E_RNA) where: Base-Base interactions energy: -176.160 where: short stacking energy: -89.405 Base-Backbone interact. energy: -0.430 local terms energy: -125.471626 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -20.410 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -292.778014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.778014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.057065 (E_RNA) where: Base-Base interactions energy: -177.768 where: short stacking energy: -77.516 Base-Backbone interact. energy: -0.487 local terms energy: -114.802312 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -12.605 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: 10, replica: 10 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -326.488275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.488275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.658501 (E_RNA) where: Base-Base interactions energy: -216.502 where: short stacking energy: -96.088 Base-Backbone interact. energy: -0.829 local terms energy: -109.327375 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -24.027 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -519.729268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.729268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.546393 (E_RNA) where: Base-Base interactions energy: -361.934 where: short stacking energy: -147.135 Base-Backbone interact. energy: -0.180 local terms energy: -158.433009 where: bonds (distance) C4'-P energy: -32.375 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -39.850 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: 2, replica: 3 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -493.078781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.078781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.373173 (E_RNA) where: Base-Base interactions energy: -332.023 where: short stacking energy: -149.074 Base-Backbone interact. energy: -0.331 local terms energy: -161.018919 where: bonds (distance) C4'-P energy: -29.643 bonds (distance) P-C4' energy: -31.237 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -46.444 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -464.251345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.251345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.727287 (E_RNA) where: Base-Base interactions energy: -317.881 where: short stacking energy: -140.649 Base-Backbone interact. energy: 0.075 local terms energy: -146.922070 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -45.979 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: 6 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -453.590875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.590875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.244907 (E_RNA) where: Base-Base interactions energy: -314.327 where: short stacking energy: -136.545 Base-Backbone interact. energy: -2.208 local terms energy: -137.709852 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -36.476 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -424.924306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.924306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.072973 (E_RNA) where: Base-Base interactions energy: -278.630 where: short stacking energy: -119.918 Base-Backbone interact. energy: -0.270 local terms energy: -146.173098 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -34.415 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -416.682637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.682637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.850842 (E_RNA) where: Base-Base interactions energy: -284.521 where: short stacking energy: -119.562 Base-Backbone interact. energy: -1.607 local terms energy: -130.722531 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -29.976 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: 198 Temperature: 1.200000 Total energy: -365.484168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.484168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.494999 (E_RNA) where: Base-Base interactions energy: -228.599 where: short stacking energy: -111.322 Base-Backbone interact. energy: -0.064 local terms energy: -136.831357 where: bonds (distance) C4'-P energy: -31.628 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -33.180 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: 7 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -335.386839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.386839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.588939 (E_RNA) where: Base-Base interactions energy: -201.885 where: short stacking energy: -88.577 Base-Backbone interact. energy: -1.917 local terms energy: -131.786789 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -27.079 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: 10 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -301.123666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.123666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.236568 (E_RNA) where: Base-Base interactions energy: -205.268 where: short stacking energy: -87.475 Base-Backbone interact. energy: -0.442 local terms energy: -95.527503 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -13.043 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -20.249 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: 198 Temperature: 1.350000 Total energy: -289.693707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.693707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.629872 (E_RNA) where: Base-Base interactions energy: -176.906 where: short stacking energy: -80.890 Base-Backbone interact. energy: 1.745 local terms energy: -116.468611 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -11.662 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -511.539176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.539176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.080530 (E_RNA) where: Base-Base interactions energy: -350.864 where: short stacking energy: -152.216 Base-Backbone interact. energy: -0.567 local terms energy: -160.649357 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -45.452 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -460.332495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.332495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.411116 (E_RNA) where: Base-Base interactions energy: -306.787 where: short stacking energy: -131.027 Base-Backbone interact. energy: 0.032 local terms energy: -154.655706 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -35.346 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -38.767 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -474.237159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.237159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.411638 (E_RNA) where: Base-Base interactions energy: -319.288 where: short stacking energy: -143.321 Base-Backbone interact. energy: -0.080 local terms energy: -155.043611 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -32.272 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -44.720 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: 6 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -456.515792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.515792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.937238 (E_RNA) where: Base-Base interactions energy: -306.678 where: short stacking energy: -125.857 Base-Backbone interact. energy: 0.331 local terms energy: -150.590269 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -34.670 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -34.253 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -421.761823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.761823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.824493 (E_RNA) where: Base-Base interactions energy: -280.341 where: short stacking energy: -122.233 Base-Backbone interact. energy: -0.069 local terms energy: -141.414581 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -37.917 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -426.838925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.838925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.905232 (E_RNA) where: Base-Base interactions energy: -300.491 where: short stacking energy: -127.359 Base-Backbone interact. energy: -0.156 local terms energy: -126.258812 where: bonds (distance) C4'-P energy: -16.630 bonds (distance) P-C4' energy: -33.230 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -35.416 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: 7, replica: 8 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -336.221387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.221387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.560451 (E_RNA) where: Base-Base interactions energy: -214.341 where: short stacking energy: -97.416 Base-Backbone interact. energy: -0.208 local terms energy: -122.011109 where: bonds (distance) C4'-P energy: -33.297 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -22.030 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -317.867810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.867810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.087759 (E_RNA) where: Base-Base interactions energy: -199.988 where: short stacking energy: -90.307 Base-Backbone interact. energy: -0.466 local terms energy: -117.633587 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -16.400 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -26.586 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -328.632159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.632159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.989618 (E_RNA) where: Base-Base interactions energy: -216.431 where: short stacking energy: -84.713 Base-Backbone interact. energy: -0.629 local terms energy: -111.930356 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -10.137 tors. eta vs tors. theta energy: -19.981 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: 2 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -285.986584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.986584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.053617 (E_RNA) where: Base-Base interactions energy: -180.373 where: short stacking energy: -80.435 Base-Backbone interact. energy: 4.022 local terms energy: -109.702853 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -8.648 tors. eta vs tors. theta energy: -14.442 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: 5 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -511.807863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.807863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.007913 (E_RNA) where: Base-Base interactions energy: -353.457 where: short stacking energy: -152.926 Base-Backbone interact. energy: 0.762 local terms energy: -159.312925 where: bonds (distance) C4'-P energy: -31.087 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -42.214 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: 200 Temperature: 0.950000 Total energy: -462.346036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.346036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.604243 (E_RNA) where: Base-Base interactions energy: -311.898 where: short stacking energy: -141.460 Base-Backbone interact. energy: -0.159 local terms energy: -150.547498 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -39.738 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -476.802917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.802917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.556569 (E_RNA) where: Base-Base interactions energy: -329.129 where: short stacking energy: -135.726 Base-Backbone interact. energy: -0.368 local terms energy: -148.059475 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -31.649 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -37.507 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: 6 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -444.410468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.410468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.826011 (E_RNA) where: Base-Base interactions energy: -310.018 where: short stacking energy: -128.615 Base-Backbone interact. energy: -0.266 local terms energy: -134.542562 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -35.452 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: 5, replica: 1 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -453.646019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.646019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.873250 (E_RNA) where: Base-Base interactions energy: -293.235 where: short stacking energy: -125.284 Base-Backbone interact. energy: -0.671 local terms energy: -159.967047 where: bonds (distance) C4'-P energy: -30.480 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -36.666 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -39.611 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: 6, replica: 4 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -429.710248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.710248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.832375 (E_RNA) where: Base-Base interactions energy: -277.449 where: short stacking energy: -119.182 Base-Backbone interact. energy: -0.380 local terms energy: -152.003735 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -42.501 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -330.498927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.498927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.831430 (E_RNA) where: Base-Base interactions energy: -212.832 where: short stacking energy: -99.724 Base-Backbone interact. energy: 0.294 local terms energy: -118.293480 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -22.883 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: 200 Temperature: 1.250000 Total energy: -329.326158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.326158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.485045 (E_RNA) where: Base-Base interactions energy: -213.252 where: short stacking energy: -87.042 Base-Backbone interact. energy: 0.637 local terms energy: -116.869684 where: bonds (distance) C4'-P energy: -30.855 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -23.089 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -342.861227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.861227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.278676 (E_RNA) where: Base-Base interactions energy: -225.566 where: short stacking energy: -115.600 Base-Backbone interact. energy: 0.838 local terms energy: -118.550999 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -29.772 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -310.483311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.483311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.324229 (E_RNA) where: Base-Base interactions energy: -205.447 where: short stacking energy: -76.886 Base-Backbone interact. energy: 1.466 local terms energy: -107.343577 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -21.637 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -505.508829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.508829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.140031 (E_RNA) where: Base-Base interactions energy: -350.550 where: short stacking energy: -138.082 Base-Backbone interact. energy: -0.094 local terms energy: -155.495715 where: bonds (distance) C4'-P energy: -30.587 bonds (distance) P-C4' energy: -34.084 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -39.373 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -508.495360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.495360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.700199 (E_RNA) where: Base-Base interactions energy: -348.887 where: short stacking energy: -145.622 Base-Backbone interact. energy: -0.179 local terms energy: -159.634090 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -42.256 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -462.916423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.916423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.218705 (E_RNA) where: Base-Base interactions energy: -320.800 where: short stacking energy: -140.939 Base-Backbone interact. energy: -0.066 local terms energy: -142.352570 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -37.237 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -445.298272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.298272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.886082 (E_RNA) where: Base-Base interactions energy: -287.175 where: short stacking energy: -121.158 Base-Backbone interact. energy: -0.925 local terms energy: -157.786290 where: bonds (distance) C4'-P energy: -29.395 bonds (distance) P-C4' energy: -34.545 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -38.061 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: 5, replica: 6 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -434.495182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.495182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.158995 (E_RNA) where: Base-Base interactions energy: -299.653 where: short stacking energy: -136.717 Base-Backbone interact. energy: 1.835 local terms energy: -137.340490 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -32.367 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: 6, replica: 4 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -430.642142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.642142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.286219 (E_RNA) where: Base-Base interactions energy: -286.586 where: short stacking energy: -115.894 Base-Backbone interact. energy: -0.333 local terms energy: -144.367000 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -32.211 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -40.035 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -313.040680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.040680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.055069 (E_RNA) where: Base-Base interactions energy: -201.374 where: short stacking energy: -92.992 Base-Backbone interact. energy: -0.254 local terms energy: -111.427268 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -22.915 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -17.370 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: 201 Temperature: 1.250000 Total energy: -358.714755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.714755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.891376 (E_RNA) where: Base-Base interactions energy: -226.328 where: short stacking energy: -93.817 Base-Backbone interact. energy: -0.270 local terms energy: -132.293589 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -29.341 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: 9, replica: 10 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -302.747423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.747423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.909931 (E_RNA) where: Base-Base interactions energy: -191.177 where: short stacking energy: -83.534 Base-Backbone interact. energy: -0.158 local terms energy: -111.574532 where: bonds (distance) C4'-P energy: -14.609 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -27.575 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: 7 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -306.020833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.020833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.290374 (E_RNA) where: Base-Base interactions energy: -204.150 where: short stacking energy: -81.653 Base-Backbone interact. energy: -0.165 local terms energy: -101.975818 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -14.887 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -523.127400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.127400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.303445 (E_RNA) where: Base-Base interactions energy: -361.968 where: short stacking energy: -140.744 Base-Backbone interact. energy: -0.759 local terms energy: -160.577285 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -31.941 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -40.431 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -494.938771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.938771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.282739 (E_RNA) where: Base-Base interactions energy: -346.952 where: short stacking energy: -142.209 Base-Backbone interact. energy: -0.027 local terms energy: -148.303339 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -32.482 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -38.352 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -451.126234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.126234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.623625 (E_RNA) where: Base-Base interactions energy: -298.952 where: short stacking energy: -125.313 Base-Backbone interact. energy: -0.016 local terms energy: -152.655065 where: bonds (distance) C4'-P energy: -35.417 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -39.259 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: 4, replica: 9 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -442.728218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.728218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.918671 (E_RNA) where: Base-Base interactions energy: -295.200 where: short stacking energy: -131.147 Base-Backbone interact. energy: -0.228 local terms energy: -147.490114 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -42.515 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -445.326656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.326656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.601728 (E_RNA) where: Base-Base interactions energy: -290.926 where: short stacking energy: -128.317 Base-Backbone interact. energy: -1.147 local terms energy: -153.528893 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -37.419 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -41.396 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: 6 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -426.967663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.967663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.155134 (E_RNA) where: Base-Base interactions energy: -277.444 where: short stacking energy: -130.186 Base-Backbone interact. energy: -0.406 local terms energy: -149.304890 where: bonds (distance) C4'-P energy: -34.002 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -36.877 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: 2 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -364.182819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.182819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.212767 (E_RNA) where: Base-Base interactions energy: -247.491 where: short stacking energy: -104.623 Base-Backbone interact. energy: -0.639 local terms energy: -116.082762 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -20.510 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -22.317 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -327.973757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.973757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.110367 (E_RNA) where: Base-Base interactions energy: -219.046 where: short stacking energy: -91.777 Base-Backbone interact. energy: -0.427 local terms energy: -108.637969 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -20.494 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: -23.370 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: 202 Temperature: 1.300000 Total energy: -312.925996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.925996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.474790 (E_RNA) where: Base-Base interactions energy: -196.013 where: short stacking energy: -84.357 Base-Backbone interact. energy: 0.513 local terms energy: -117.974443 where: bonds (distance) C4'-P energy: -32.010 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -21.089 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: 7 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -297.055640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.055640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.296614 (E_RNA) where: Base-Base interactions energy: -178.493 where: short stacking energy: -74.763 Base-Backbone interact. energy: 1.151 local terms energy: -119.954516 where: bonds (distance) C4'-P energy: -29.205 bonds (distance) P-C4' energy: -33.871 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -13.271 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: 203 Temperature: 0.900000 Total energy: -511.550716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.550716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.999228 (E_RNA) where: Base-Base interactions energy: -347.794 where: short stacking energy: -147.696 Base-Backbone interact. energy: -0.228 local terms energy: -163.977106 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -35.784 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -46.469 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -464.484683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.484683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.534301 (E_RNA) where: Base-Base interactions energy: -317.770 where: short stacking energy: -131.908 Base-Backbone interact. energy: -0.199 local terms energy: -146.565121 where: bonds (distance) C4'-P energy: -30.892 bonds (distance) P-C4' energy: -31.260 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -33.911 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -486.474001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.474001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.864328 (E_RNA) where: Base-Base interactions energy: -334.762 where: short stacking energy: -137.267 Base-Backbone interact. energy: -0.871 local terms energy: -151.231643 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -34.741 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -42.595 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -458.376302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.376302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.528443 (E_RNA) where: Base-Base interactions energy: -317.106 where: short stacking energy: -144.308 Base-Backbone interact. energy: -0.523 local terms energy: -140.899844 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -34.119 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -39.052 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -441.365023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.365023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.083528 (E_RNA) where: Base-Base interactions energy: -300.504 where: short stacking energy: -126.662 Base-Backbone interact. energy: -0.239 local terms energy: -141.339804 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -35.726 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -433.774275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.774275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.277428 (E_RNA) where: Base-Base interactions energy: -285.393 where: short stacking energy: -121.613 Base-Backbone interact. energy: -0.200 local terms energy: -148.683877 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -28.449 tors. eta vs tors. theta energy: -36.124 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -342.783747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.783747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.838511 (E_RNA) where: Base-Base interactions energy: -213.630 where: short stacking energy: -101.270 Base-Backbone interact. energy: 0.413 local terms energy: -129.621042 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -22.423 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: 10 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -343.942705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.942705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.088661 (E_RNA) where: Base-Base interactions energy: -229.756 where: short stacking energy: -103.190 Base-Backbone interact. energy: 0.592 local terms energy: -114.924419 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -22.301 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -28.434 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: 8 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -327.106064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.106064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.288589 (E_RNA) where: Base-Base interactions energy: -209.491 where: short stacking energy: -82.399 Base-Backbone interact. energy: 1.630 local terms energy: -119.427280 where: bonds (distance) C4'-P energy: -32.708 bonds (distance) P-C4' energy: -29.313 flat angles C4'-P-C4' energy: -18.212 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -20.454 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: 203 Temperature: 1.350000 Total energy: -294.118239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.118239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.545288 (E_RNA) where: Base-Base interactions energy: -199.415 where: short stacking energy: -84.993 Base-Backbone interact. energy: -0.825 local terms energy: -94.305208 where: bonds (distance) C4'-P energy: -31.970 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -1.560 tors. eta vs tors. theta energy: -9.455 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: 3 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -516.064221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.064221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.651985 (E_RNA) where: Base-Base interactions energy: -362.048 where: short stacking energy: -149.796 Base-Backbone interact. energy: 1.436 local terms energy: -156.040128 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -35.029 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -38.629 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -454.124142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.124142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.200402 (E_RNA) where: Base-Base interactions energy: -308.904 where: short stacking energy: -139.045 Base-Backbone interact. energy: -2.174 local terms energy: -143.121701 where: bonds (distance) C4'-P energy: -30.091 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -32.174 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: 5 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -503.953848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.953848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.375361 (E_RNA) where: Base-Base interactions energy: -355.260 where: short stacking energy: -141.556 Base-Backbone interact. energy: 0.994 local terms energy: -150.109370 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -37.995 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -449.458454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.458454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.255089 (E_RNA) where: Base-Base interactions energy: -295.283 where: short stacking energy: -131.890 Base-Backbone interact. energy: -0.104 local terms energy: -154.868112 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -31.308 flat angles C4'-P-C4' energy: -36.283 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -38.318 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: 5, replica: 6 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -445.662906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.662906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.968794 (E_RNA) where: Base-Base interactions energy: -307.545 where: short stacking energy: -125.228 Base-Backbone interact. energy: -0.182 local terms energy: -138.242584 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -38.270 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -430.793513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.793513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.012117 (E_RNA) where: Base-Base interactions energy: -296.409 where: short stacking energy: -129.406 Base-Backbone interact. energy: -0.206 local terms energy: -134.397607 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -33.668 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -333.191246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.191246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.210426 (E_RNA) where: Base-Base interactions energy: -210.135 where: short stacking energy: -101.732 Base-Backbone interact. energy: -0.327 local terms energy: -122.748887 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -24.036 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: 2 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -326.541346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.541346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.987066 (E_RNA) where: Base-Base interactions energy: -209.780 where: short stacking energy: -97.997 Base-Backbone interact. energy: -0.447 local terms energy: -116.759837 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -18.753 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -27.359 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -338.606849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.606849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.641230 (E_RNA) where: Base-Base interactions energy: -216.226 where: short stacking energy: -91.503 Base-Backbone interact. energy: -0.076 local terms energy: -122.338998 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -20.824 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -25.780 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: 7 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -279.724148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.724148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.744438 (E_RNA) where: Base-Base interactions energy: -180.469 where: short stacking energy: -88.895 Base-Backbone interact. energy: -1.107 local terms energy: -98.168136 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -21.030 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -15.145 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: 3 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -513.863495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.863495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.207828 (E_RNA) where: Base-Base interactions energy: -356.891 where: short stacking energy: -141.591 Base-Backbone interact. energy: -0.110 local terms energy: -157.207245 where: bonds (distance) C4'-P energy: -30.865 bonds (distance) P-C4' energy: -34.111 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -41.848 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -504.794983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.794983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.475993 (E_RNA) where: Base-Base interactions energy: -362.243 where: short stacking energy: -138.496 Base-Backbone interact. energy: 1.224 local terms energy: -144.456683 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -32.382 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -38.195 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: 3, replica: 1 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -462.241678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.241678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.455139 (E_RNA) where: Base-Base interactions energy: -314.560 where: short stacking energy: -136.598 Base-Backbone interact. energy: -0.747 local terms energy: -147.148015 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -34.493 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -34.227 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -447.046138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.046138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.807790 (E_RNA) where: Base-Base interactions energy: -305.536 where: short stacking energy: -132.971 Base-Backbone interact. energy: -1.138 local terms energy: -141.133386 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -41.276 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -445.863918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.863918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.078722 (E_RNA) where: Base-Base interactions energy: -293.891 where: short stacking energy: -130.971 Base-Backbone interact. energy: -0.267 local terms energy: -151.920273 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -43.914 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -415.700579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.700579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.700579 (E_RNA) where: Base-Base interactions energy: -281.246 where: short stacking energy: -112.325 Base-Backbone interact. energy: -0.459 local terms energy: -133.995427 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -32.334 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -27.995 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: 10 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -378.021886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.021886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.239387 (E_RNA) where: Base-Base interactions energy: -236.608 where: short stacking energy: -103.217 Base-Backbone interact. energy: -0.416 local terms energy: -141.214712 where: bonds (distance) C4'-P energy: -33.743 bonds (distance) P-C4' energy: -35.455 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -27.754 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: 2 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -326.534150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.534150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.595531 (E_RNA) where: Base-Base interactions energy: -204.618 where: short stacking energy: -93.096 Base-Backbone interact. energy: -0.226 local terms energy: -121.751217 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -9.898 tors. eta vs tors. theta energy: -27.873 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: 8 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -301.246792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.246792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.660479 (E_RNA) where: Base-Base interactions energy: -198.703 where: short stacking energy: -97.112 Base-Backbone interact. energy: -0.800 local terms energy: -102.157637 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -21.363 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -26.757 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -293.634642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.634642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.688578 (E_RNA) where: Base-Base interactions energy: -186.391 where: short stacking energy: -81.124 Base-Backbone interact. energy: 1.458 local terms energy: -108.755781 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -20.306 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -13.588 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -508.312792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.312792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.063093 (E_RNA) where: Base-Base interactions energy: -345.381 where: short stacking energy: -144.561 Base-Backbone interact. energy: 1.232 local terms energy: -164.914331 where: bonds (distance) C4'-P energy: -29.275 bonds (distance) P-C4' energy: -33.489 flat angles C4'-P-C4' energy: -38.004 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -40.467 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -494.620566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.620566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.259558 (E_RNA) where: Base-Base interactions energy: -338.727 where: short stacking energy: -149.684 Base-Backbone interact. energy: -0.669 local terms energy: -155.863698 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -46.216 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -448.303663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.303663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.487341 (E_RNA) where: Base-Base interactions energy: -313.821 where: short stacking energy: -127.975 Base-Backbone interact. energy: -0.519 local terms energy: -134.147169 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -35.747 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -31.971 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -444.265671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.265671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.279988 (E_RNA) where: Base-Base interactions energy: -298.188 where: short stacking energy: -130.320 Base-Backbone interact. energy: 0.342 local terms energy: -146.434426 where: bonds (distance) C4'-P energy: -30.850 bonds (distance) P-C4' energy: -32.528 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -38.075 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -440.424409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.424409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.576051 (E_RNA) where: Base-Base interactions energy: -308.689 where: short stacking energy: -132.245 Base-Backbone interact. energy: 0.220 local terms energy: -132.107650 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -34.185 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -436.161883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.161883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.689141 (E_RNA) where: Base-Base interactions energy: -295.383 where: short stacking energy: -127.806 Base-Backbone interact. energy: 0.269 local terms energy: -141.574626 where: bonds (distance) C4'-P energy: -29.814 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -38.729 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: 10 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -380.287347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.287347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.353425 (E_RNA) where: Base-Base interactions energy: -253.233 where: short stacking energy: -118.187 Base-Backbone interact. energy: -0.807 local terms energy: -126.314167 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -33.761 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -312.393213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.393213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.474546 (E_RNA) where: Base-Base interactions energy: -195.717 where: short stacking energy: -94.133 Base-Backbone interact. energy: -0.029 local terms energy: -116.728335 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -18.596 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -26.515 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -333.667503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.667503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.736273 (E_RNA) where: Base-Base interactions energy: -221.290 where: short stacking energy: -89.140 Base-Backbone interact. energy: -0.143 local terms energy: -112.303122 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -19.503 flat angles P-C4'-P energy: -10.886 tors. eta vs tors. theta energy: -26.985 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -288.358131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.358131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.553190 (E_RNA) where: Base-Base interactions energy: -185.814 where: short stacking energy: -71.068 Base-Backbone interact. energy: -0.631 local terms energy: -102.108823 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -14.310 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: 5 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -536.198525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.198525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.203076 (E_RNA) where: Base-Base interactions energy: -375.677 where: short stacking energy: -148.877 Base-Backbone interact. energy: -1.309 local terms energy: -159.217003 where: bonds (distance) C4'-P energy: -34.865 bonds (distance) P-C4' energy: -33.779 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -37.291 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: 3 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -504.081509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.081509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.484585 (E_RNA) where: Base-Base interactions energy: -339.850 where: short stacking energy: -144.324 Base-Backbone interact. energy: -0.350 local terms energy: -164.284206 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -34.399 flat angles C4'-P-C4' energy: -35.594 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -41.934 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: 3, replica: 1 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -449.320788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.320788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.639414 (E_RNA) where: Base-Base interactions energy: -310.622 where: short stacking energy: -133.917 Base-Backbone interact. energy: -1.171 local terms energy: -137.846492 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -40.294 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: 6 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -450.636664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.636664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.834972 (E_RNA) where: Base-Base interactions energy: -303.817 where: short stacking energy: -134.294 Base-Backbone interact. energy: -0.117 local terms energy: -146.900885 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -38.111 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: 207 Temperature: 1.100000 Total energy: -441.036100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.036100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.131111 (E_RNA) where: Base-Base interactions energy: -309.748 where: short stacking energy: -119.809 Base-Backbone interact. energy: 0.100 local terms energy: -131.484003 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -28.735 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -426.866942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.866942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.736044 (E_RNA) where: Base-Base interactions energy: -289.819 where: short stacking energy: -132.564 Base-Backbone interact. energy: 0.502 local terms energy: -138.419562 where: bonds (distance) C4'-P energy: -16.067 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -37.767 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -374.067833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.067833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.165638 (E_RNA) where: Base-Base interactions energy: -242.630 where: short stacking energy: -112.878 Base-Backbone interact. energy: -0.230 local terms energy: -131.305403 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -27.520 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -349.432961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.432961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.059300 (E_RNA) where: Base-Base interactions energy: -229.423 where: short stacking energy: -106.853 Base-Backbone interact. energy: 2.527 local terms energy: -123.163501 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -19.435 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -311.566355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.566355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.643994 (E_RNA) where: Base-Base interactions energy: -199.240 where: short stacking energy: -80.233 Base-Backbone interact. energy: -0.734 local terms energy: -111.670328 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -18.905 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: 8 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -294.978330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.978330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.100047 (E_RNA) where: Base-Base interactions energy: -195.182 where: short stacking energy: -83.814 Base-Backbone interact. energy: -0.427 local terms energy: -99.491414 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -12.839 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -524.376948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.376948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.633350 (E_RNA) where: Base-Base interactions energy: -374.251 where: short stacking energy: -152.999 Base-Backbone interact. energy: -0.070 local terms energy: -150.311889 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -39.401 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: 3 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -479.453216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.453216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.694464 (E_RNA) where: Base-Base interactions energy: -319.922 where: short stacking energy: -142.094 Base-Backbone interact. energy: 0.994 local terms energy: -160.766161 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -31.340 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -467.549488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.549488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.762531 (E_RNA) where: Base-Base interactions energy: -316.794 where: short stacking energy: -136.596 Base-Backbone interact. energy: -1.040 local terms energy: -149.928486 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -34.214 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -39.800 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -470.946801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.946801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.798923 (E_RNA) where: Base-Base interactions energy: -312.212 where: short stacking energy: -142.401 Base-Backbone interact. energy: -0.260 local terms energy: -159.326826 where: bonds (distance) C4'-P energy: -32.650 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -45.978 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -421.735614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.735614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.932588 (E_RNA) where: Base-Base interactions energy: -287.885 where: short stacking energy: -128.276 Base-Backbone interact. energy: -0.722 local terms energy: -133.325434 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -35.613 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -414.137356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.137356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.501977 (E_RNA) where: Base-Base interactions energy: -278.119 where: short stacking energy: -124.350 Base-Backbone interact. energy: 1.915 local terms energy: -138.298469 where: bonds (distance) C4'-P energy: -29.503 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -27.859 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: 10 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -354.261989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.261989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.577970 (E_RNA) where: Base-Base interactions energy: -223.641 where: short stacking energy: -96.053 Base-Backbone interact. energy: 0.853 local terms energy: -131.790654 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -24.756 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: 2 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -330.688126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.688126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.099642 (E_RNA) where: Base-Base interactions energy: -218.301 where: short stacking energy: -100.021 Base-Backbone interact. energy: 1.124 local terms energy: -113.923316 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -23.681 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -336.577701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.577701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.963751 (E_RNA) where: Base-Base interactions energy: -225.419 where: short stacking energy: -106.197 Base-Backbone interact. energy: -1.286 local terms energy: -110.258241 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -29.397 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -294.791581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.791581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.959698 (E_RNA) where: Base-Base interactions energy: -186.124 where: short stacking energy: -82.650 Base-Backbone interact. energy: 0.298 local terms energy: -109.133270 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -13.871 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -529.582793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.582793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.524216 (E_RNA) where: Base-Base interactions energy: -365.720 where: short stacking energy: -148.663 Base-Backbone interact. energy: -0.621 local terms energy: -164.182965 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -36.500 flat angles P-C4'-P energy: -27.867 tors. eta vs tors. theta energy: -43.270 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: 2, replica: 3 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -480.917868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.917868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.142023 (E_RNA) where: Base-Base interactions energy: -322.780 where: short stacking energy: -137.674 Base-Backbone interact. energy: -1.219 local terms energy: -157.143306 where: bonds (distance) C4'-P energy: -31.849 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -42.415 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -449.879757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.879757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.383835 (E_RNA) where: Base-Base interactions energy: -299.413 where: short stacking energy: -135.175 Base-Backbone interact. energy: 0.144 local terms energy: -151.114991 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -33.925 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -38.292 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -451.264426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.264426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.965192 (E_RNA) where: Base-Base interactions energy: -291.573 where: short stacking energy: -130.939 Base-Backbone interact. energy: -0.277 local terms energy: -161.115773 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -32.466 flat angles C4'-P-C4' energy: -36.078 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -44.619 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -432.762305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.762305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.935199 (E_RNA) where: Base-Base interactions energy: -282.746 where: short stacking energy: -121.827 Base-Backbone interact. energy: -1.287 local terms energy: -148.902558 where: bonds (distance) C4'-P energy: -30.405 bonds (distance) P-C4' energy: -32.746 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -35.627 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: 9 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -421.126262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.126262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.479016 (E_RNA) where: Base-Base interactions energy: -291.222 where: short stacking energy: -117.760 Base-Backbone interact. energy: -2.228 local terms energy: -128.028443 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -34.064 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -364.860364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.860364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.981281 (E_RNA) where: Base-Base interactions energy: -234.374 where: short stacking energy: -104.714 Base-Backbone interact. energy: 0.526 local terms energy: -131.132896 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -33.154 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: 2 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -354.435830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.435830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.524677 (E_RNA) where: Base-Base interactions energy: -236.657 where: short stacking energy: -115.318 Base-Backbone interact. energy: 1.080 local terms energy: -118.947294 where: bonds (distance) C4'-P energy: -31.821 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -25.759 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -317.960032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.960032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.306715 (E_RNA) where: Base-Base interactions energy: -208.555 where: short stacking energy: -92.956 Base-Backbone interact. energy: 5.605 local terms energy: -115.356077 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -21.344 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -329.561660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.561660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.315390 (E_RNA) where: Base-Base interactions energy: -218.207 where: short stacking energy: -95.825 Base-Backbone interact. energy: -0.631 local terms energy: -111.477494 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -23.012 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -24.027 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -526.886531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.886531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.348143 (E_RNA) where: Base-Base interactions energy: -366.991 where: short stacking energy: -143.221 Base-Backbone interact. energy: -0.596 local terms energy: -159.760792 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -36.178 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -40.780 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -467.710144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.710144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.397412 (E_RNA) where: Base-Base interactions energy: -308.933 where: short stacking energy: -143.370 Base-Backbone interact. energy: -0.164 local terms energy: -159.300938 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -35.218 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -47.015 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: 1 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -462.873813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.873813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.018253 (E_RNA) where: Base-Base interactions energy: -311.970 where: short stacking energy: -135.877 Base-Backbone interact. energy: -0.161 local terms energy: -150.887311 where: bonds (distance) C4'-P energy: -31.450 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -44.528 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: 6 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -460.314792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.314792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.658702 (E_RNA) where: Base-Base interactions energy: -306.257 where: short stacking energy: -138.012 Base-Backbone interact. energy: -1.146 local terms energy: -153.256023 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -33.182 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -41.058 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: 9 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -441.175446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.175446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.313549 (E_RNA) where: Base-Base interactions energy: -295.781 where: short stacking energy: -129.450 Base-Backbone interact. energy: -0.268 local terms energy: -145.265235 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -36.347 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -35.723 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: 4 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -413.631880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.631880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.691654 (E_RNA) where: Base-Base interactions energy: -283.163 where: short stacking energy: -118.337 Base-Backbone interact. energy: -0.327 local terms energy: -130.201035 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -31.069 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: 10 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -372.370520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.370520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.462735 (E_RNA) where: Base-Base interactions energy: -241.828 where: short stacking energy: -111.593 Base-Backbone interact. energy: -0.171 local terms energy: -130.463454 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -36.272 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: 210 Temperature: 1.250000 Total energy: -330.210905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.210905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.676044 (E_RNA) where: Base-Base interactions energy: -212.742 where: short stacking energy: -103.265 Base-Backbone interact. energy: -0.430 local terms energy: -117.504709 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -7.899 tors. eta vs tors. theta energy: -26.947 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -334.487804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.487804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.716618 (E_RNA) where: Base-Base interactions energy: -210.115 where: short stacking energy: -90.902 Base-Backbone interact. energy: -0.822 local terms energy: -123.779319 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -19.150 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -295.772744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.772744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.815831 (E_RNA) where: Base-Base interactions energy: -190.933 where: short stacking energy: -94.722 Base-Backbone interact. energy: -0.298 local terms energy: -104.584269 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -22.341 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -510.413952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.413952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.516711 (E_RNA) where: Base-Base interactions energy: -362.975 where: short stacking energy: -134.759 Base-Backbone interact. energy: -0.492 local terms energy: -147.049327 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -45.387 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -468.267523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.267523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.445593 (E_RNA) where: Base-Base interactions energy: -314.003 where: short stacking energy: -125.622 Base-Backbone interact. energy: 0.212 local terms energy: -154.654317 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -35.838 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -36.827 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: 3 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -465.930212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.930212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.222896 (E_RNA) where: Base-Base interactions energy: -315.664 where: short stacking energy: -135.873 Base-Backbone interact. energy: -0.300 local terms energy: -150.258895 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -34.674 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -37.421 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -451.378161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.378161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.733148 (E_RNA) where: Base-Base interactions energy: -307.244 where: short stacking energy: -131.014 Base-Backbone interact. energy: 0.147 local terms energy: -144.636255 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -38.561 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: 9 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -432.952749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.952749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.220463 (E_RNA) where: Base-Base interactions energy: -294.846 where: short stacking energy: -127.199 Base-Backbone interact. energy: -0.374 local terms energy: -138.000248 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -41.398 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: 10 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -402.455053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.455053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.722893 (E_RNA) where: Base-Base interactions energy: -267.284 where: short stacking energy: -134.724 Base-Backbone interact. energy: 1.260 local terms energy: -136.698375 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -35.776 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -33.520 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: 7, replica: 4 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -406.950521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.950521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.263423 (E_RNA) where: Base-Base interactions energy: -283.026 where: short stacking energy: -118.923 Base-Backbone interact. energy: -0.173 local terms energy: -124.064855 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -33.498 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: 7 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -338.882737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.882737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.009093 (E_RNA) where: Base-Base interactions energy: -219.545 where: short stacking energy: -99.091 Base-Backbone interact. energy: -0.057 local terms energy: -119.407257 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -11.803 tors. eta vs tors. theta energy: -28.466 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: 2 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -314.003107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.003107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.015396 (E_RNA) where: Base-Base interactions energy: -190.081 where: short stacking energy: -94.753 Base-Backbone interact. energy: -0.963 local terms energy: -122.971392 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -19.577 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: 10, replica: 8 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -296.373759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.373759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.012686 (E_RNA) where: Base-Base interactions energy: -181.293 where: short stacking energy: -80.843 Base-Backbone interact. energy: -0.846 local terms energy: -114.873565 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -21.017 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -503.582300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.582300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.999126 (E_RNA) where: Base-Base interactions energy: -353.199 where: short stacking energy: -144.456 Base-Backbone interact. energy: -0.549 local terms energy: -150.251964 where: bonds (distance) C4'-P energy: -30.670 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -39.811 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: 212 Temperature: 0.950000 Total energy: -471.454836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.454836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.966547 (E_RNA) where: Base-Base interactions energy: -307.884 where: short stacking energy: -136.541 Base-Backbone interact. energy: -0.109 local terms energy: -163.973152 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -34.145 flat angles C4'-P-C4' energy: -35.584 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -41.757 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -453.243305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.243305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.354799 (E_RNA) where: Base-Base interactions energy: -312.323 where: short stacking energy: -129.134 Base-Backbone interact. energy: -0.008 local terms energy: -141.023615 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -34.338 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: 6 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -455.453879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.453879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.375533 (E_RNA) where: Base-Base interactions energy: -307.300 where: short stacking energy: -135.256 Base-Backbone interact. energy: -0.203 local terms energy: -148.872561 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -43.740 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -426.911103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.911103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.937542 (E_RNA) where: Base-Base interactions energy: -286.948 where: short stacking energy: -128.517 Base-Backbone interact. energy: -1.609 local terms energy: -139.380967 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -38.770 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -399.856871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.856871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.068404 (E_RNA) where: Base-Base interactions energy: -270.300 where: short stacking energy: -110.650 Base-Backbone interact. energy: -0.076 local terms energy: -129.692074 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -25.577 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -27.440 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -383.841478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.841478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.497062 (E_RNA) where: Base-Base interactions energy: -261.329 where: short stacking energy: -109.683 Base-Backbone interact. energy: -0.281 local terms energy: -122.887306 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -14.629 tors. eta vs tors. theta energy: -34.073 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -324.226160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.226160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.385040 (E_RNA) where: Base-Base interactions energy: -211.838 where: short stacking energy: -99.625 Base-Backbone interact. energy: -0.890 local terms energy: -111.656670 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -23.571 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -326.402977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.402977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.934976 (E_RNA) where: Base-Base interactions energy: -210.658 where: short stacking energy: -96.990 Base-Backbone interact. energy: -0.856 local terms energy: -115.420239 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -15.173 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -310.475280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.475280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.868614 (E_RNA) where: Base-Base interactions energy: -203.367 where: short stacking energy: -75.604 Base-Backbone interact. energy: -0.280 local terms energy: -107.221434 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -32.116 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -15.486 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -508.160172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.160172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.818305 (E_RNA) where: Base-Base interactions energy: -350.107 where: short stacking energy: -154.364 Base-Backbone interact. energy: -0.582 local terms energy: -158.128901 where: bonds (distance) C4'-P energy: -30.744 bonds (distance) P-C4' energy: -32.506 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -43.937 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -468.889764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.889764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.367784 (E_RNA) where: Base-Base interactions energy: -313.859 where: short stacking energy: -134.758 Base-Backbone interact. energy: -0.328 local terms energy: -155.180541 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -42.447 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: 3, replica: 1 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -461.330475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.330475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.637153 (E_RNA) where: Base-Base interactions energy: -318.140 where: short stacking energy: -138.382 Base-Backbone interact. energy: -0.204 local terms energy: -143.292816 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -42.296 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -436.775080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.775080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.819267 (E_RNA) where: Base-Base interactions energy: -287.147 where: short stacking energy: -127.372 Base-Backbone interact. energy: -0.244 local terms energy: -149.428258 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -38.797 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -433.837253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.837253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.404784 (E_RNA) where: Base-Base interactions energy: -290.367 where: short stacking energy: -128.975 Base-Backbone interact. energy: -0.895 local terms energy: -143.142815 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -39.134 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: 6, replica: 10 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -410.740049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.740049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.749743 (E_RNA) where: Base-Base interactions energy: -275.080 where: short stacking energy: -117.984 Base-Backbone interact. energy: -0.079 local terms energy: -136.591005 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -36.548 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -380.116015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.116015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.232419 (E_RNA) where: Base-Base interactions energy: -255.163 where: short stacking energy: -113.312 Base-Backbone interact. energy: 0.383 local terms energy: -125.452054 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -26.945 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -326.487153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.487153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.737664 (E_RNA) where: Base-Base interactions energy: -205.141 where: short stacking energy: -83.986 Base-Backbone interact. energy: 0.353 local terms energy: -121.949132 where: bonds (distance) C4'-P energy: -31.019 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -20.642 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -305.541974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.541974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.024709 (E_RNA) where: Base-Base interactions energy: -185.105 where: short stacking energy: -79.855 Base-Backbone interact. energy: -0.355 local terms energy: -120.564828 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -18.607 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: 2 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -314.185775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.185775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.314860 (E_RNA) where: Base-Base interactions energy: -200.869 where: short stacking energy: -90.767 Base-Backbone interact. energy: -1.205 local terms energy: -112.240878 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -9.029 tors. eta vs tors. theta energy: -24.802 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: 5 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -505.765973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.765973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.172568 (E_RNA) where: Base-Base interactions energy: -344.618 where: short stacking energy: -151.937 Base-Backbone interact. energy: -0.103 local terms energy: -161.450896 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -27.173 tors. eta vs tors. theta energy: -46.129 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -475.591325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.591325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.046035 (E_RNA) where: Base-Base interactions energy: -320.504 where: short stacking energy: -136.954 Base-Backbone interact. energy: -0.286 local terms energy: -155.256168 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -40.490 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -453.932195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.932195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.468715 (E_RNA) where: Base-Base interactions energy: -304.514 where: short stacking energy: -143.580 Base-Backbone interact. energy: -0.664 local terms energy: -149.290543 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -48.878 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: 214 Temperature: 1.050000 Total energy: -449.172951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.172951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.620441 (E_RNA) where: Base-Base interactions energy: -307.614 where: short stacking energy: -138.651 Base-Backbone interact. energy: -0.638 local terms energy: -141.368323 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -41.596 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: 10 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -432.446649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.446649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.569323 (E_RNA) where: Base-Base interactions energy: -296.368 where: short stacking energy: -116.961 Base-Backbone interact. energy: -0.125 local terms energy: -136.076201 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -30.905 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: 9 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -416.133286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.133286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.394857 (E_RNA) where: Base-Base interactions energy: -279.430 where: short stacking energy: -130.784 Base-Backbone interact. energy: 0.297 local terms energy: -137.261847 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -35.511 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: 4 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -382.017757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.017757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.226747 (E_RNA) where: Base-Base interactions energy: -267.161 where: short stacking energy: -113.924 Base-Backbone interact. energy: -0.332 local terms energy: -114.733958 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -30.598 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -346.343555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.343555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.729525 (E_RNA) where: Base-Base interactions energy: -221.278 where: short stacking energy: -86.572 Base-Backbone interact. energy: -0.452 local terms energy: -124.999145 where: bonds (distance) C4'-P energy: -32.118 bonds (distance) P-C4' energy: -33.031 flat angles C4'-P-C4' energy: -23.384 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -20.783 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: 2 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -318.337571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.337571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.648745 (E_RNA) where: Base-Base interactions energy: -201.778 where: short stacking energy: -100.127 Base-Backbone interact. energy: -0.320 local terms energy: -116.551033 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: -22.014 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: 8 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -294.910992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.910992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.059014 (E_RNA) where: Base-Base interactions energy: -181.932 where: short stacking energy: -82.967 Base-Backbone interact. energy: 2.849 local terms energy: -115.976812 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -14.593 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: 5 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -502.163155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.163155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.934362 (E_RNA) where: Base-Base interactions energy: -345.855 where: short stacking energy: -143.224 Base-Backbone interact. energy: -2.485 local terms energy: -154.594443 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -34.275 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -37.349 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: 2, replica: 1 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -460.541763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.541763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.931594 (E_RNA) where: Base-Base interactions energy: -302.265 where: short stacking energy: -130.694 Base-Backbone interact. energy: 0.898 local terms energy: -159.564244 where: bonds (distance) C4'-P energy: -29.312 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -44.218 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -468.468753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.468753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.488148 (E_RNA) where: Base-Base interactions energy: -317.419 where: short stacking energy: -142.741 Base-Backbone interact. energy: -0.476 local terms energy: -150.593159 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -32.137 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -41.163 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: 10 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -445.652965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.652965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.202212 (E_RNA) where: Base-Base interactions energy: -292.538 where: short stacking energy: -124.747 Base-Backbone interact. energy: -0.027 local terms energy: -153.636887 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -34.100 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -34.819 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: 5, replica: 6 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -443.571697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.571697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.239975 (E_RNA) where: Base-Base interactions energy: -290.856 where: short stacking energy: -130.447 Base-Backbone interact. energy: -0.403 local terms energy: -152.981009 where: bonds (distance) C4'-P energy: -33.223 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -42.138 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -403.524803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.524803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.427768 (E_RNA) where: Base-Base interactions energy: -283.637 where: short stacking energy: -132.878 Base-Backbone interact. energy: -0.104 local terms energy: -120.687200 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -11.594 tors. eta vs tors. theta energy: -33.873 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -410.257997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.257997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.071096 (E_RNA) where: Base-Base interactions energy: -276.282 where: short stacking energy: -112.399 Base-Backbone interact. energy: -0.245 local terms energy: -134.544460 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -34.576 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -343.516148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.516148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.819472 (E_RNA) where: Base-Base interactions energy: -213.650 where: short stacking energy: -86.619 Base-Backbone interact. energy: -0.964 local terms energy: -129.205075 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -17.143 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: 2 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -319.669555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.669555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.905692 (E_RNA) where: Base-Base interactions energy: -202.971 where: short stacking energy: -100.673 Base-Backbone interact. energy: -0.273 local terms energy: -116.660953 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -27.944 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: 10, replica: 8 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -321.937943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.937943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.045129 (E_RNA) where: Base-Base interactions energy: -213.827 where: short stacking energy: -93.581 Base-Backbone interact. energy: 0.771 local terms energy: -109.989204 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -23.985 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -471.174684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.174684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.223411 (E_RNA) where: Base-Base interactions energy: -316.161 where: short stacking energy: -139.689 Base-Backbone interact. energy: -2.234 local terms energy: -152.829403 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -42.182 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -480.866868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.866868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.637540 (E_RNA) where: Base-Base interactions energy: -322.254 where: short stacking energy: -147.216 Base-Backbone interact. energy: -0.669 local terms energy: -158.714526 where: bonds (distance) C4'-P energy: -33.471 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -35.872 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -38.862 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: 3, replica: 10 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -445.821067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.821067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.292687 (E_RNA) where: Base-Base interactions energy: -307.281 where: short stacking energy: -139.813 Base-Backbone interact. energy: -0.438 local terms energy: -138.572955 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -36.055 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -457.231158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.231158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.747456 (E_RNA) where: Base-Base interactions energy: -309.565 where: short stacking energy: -128.879 Base-Backbone interact. energy: 1.157 local terms energy: -149.339264 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -35.479 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -40.310 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -421.057103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.057103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.408707 (E_RNA) where: Base-Base interactions energy: -278.089 where: short stacking energy: -120.054 Base-Backbone interact. energy: 1.621 local terms energy: -144.940586 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -36.127 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: 6 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -422.007531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.007531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.068021 (E_RNA) where: Base-Base interactions energy: -272.746 where: short stacking energy: -119.204 Base-Backbone interact. energy: -0.076 local terms energy: -149.246387 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -36.010 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -33.016 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: 9 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -427.972404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.972404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.041605 (E_RNA) where: Base-Base interactions energy: -292.648 where: short stacking energy: -125.276 Base-Backbone interact. energy: -0.104 local terms energy: -135.290304 where: bonds (distance) C4'-P energy: -14.754 bonds (distance) P-C4' energy: -31.761 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -40.951 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -325.525143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.525143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.787370 (E_RNA) where: Base-Base interactions energy: -204.547 where: short stacking energy: -95.010 Base-Backbone interact. energy: -0.410 local terms energy: -120.830061 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -32.271 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -23.170 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -331.423544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.423544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.395713 (E_RNA) where: Base-Base interactions energy: -204.252 where: short stacking energy: -83.011 Base-Backbone interact. energy: -0.797 local terms energy: -127.347538 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -24.018 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -315.188171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.188171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.491366 (E_RNA) where: Base-Base interactions energy: -195.715 where: short stacking energy: -88.809 Base-Backbone interact. energy: -0.678 local terms energy: -119.099031 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -25.107 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -25.492 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: 217 Temperature: 0.900000 Total energy: -475.568748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.568748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.732074 (E_RNA) where: Base-Base interactions energy: -321.072 where: short stacking energy: -139.568 Base-Backbone interact. energy: 1.917 local terms energy: -156.576484 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -35.349 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -40.277 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: 5 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -483.539448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.539448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.107663 (E_RNA) where: Base-Base interactions energy: -330.272 where: short stacking energy: -143.624 Base-Backbone interact. energy: 0.825 local terms energy: -154.661005 where: bonds (distance) C4'-P energy: -31.068 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -42.807 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: 3, replica: 10 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -458.911002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.911002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.093055 (E_RNA) where: Base-Base interactions energy: -299.982 where: short stacking energy: -130.859 Base-Backbone interact. energy: -0.176 local terms energy: -158.934473 where: bonds (distance) C4'-P energy: -36.499 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -35.992 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -38.552 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: 3 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -443.706741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.706741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.022534 (E_RNA) where: Base-Base interactions energy: -299.635 where: short stacking energy: -128.427 Base-Backbone interact. energy: -0.376 local terms energy: -144.012054 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -38.894 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: 4 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -431.057638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.057638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.251726 (E_RNA) where: Base-Base interactions energy: -288.809 where: short stacking energy: -124.395 Base-Backbone interact. energy: 0.338 local terms energy: -142.780992 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -36.336 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -31.870 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: 6 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -425.671475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.671475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.811586 (E_RNA) where: Base-Base interactions energy: -290.518 where: short stacking energy: -117.815 Base-Backbone interact. energy: -0.495 local terms energy: -134.798559 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -26.541 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -33.329 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -400.731659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.731659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.933788 (E_RNA) where: Base-Base interactions energy: -265.676 where: short stacking energy: -116.866 Base-Backbone interact. energy: -0.313 local terms energy: -134.944562 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -34.791 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -335.647910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.647910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.269469 (E_RNA) where: Base-Base interactions energy: -210.756 where: short stacking energy: -97.505 Base-Backbone interact. energy: -1.130 local terms energy: -124.383246 where: bonds (distance) C4'-P energy: -33.022 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -12.573 tors. eta vs tors. theta energy: -24.580 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -303.533771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.533771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.819152 (E_RNA) where: Base-Base interactions energy: -204.392 where: short stacking energy: -96.161 Base-Backbone interact. energy: 0.484 local terms energy: -99.911839 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -11.091 tors. eta vs tors. theta energy: -24.130 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -293.370547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.370547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.674566 (E_RNA) where: Base-Base interactions energy: -189.162 where: short stacking energy: -93.884 Base-Backbone interact. energy: 2.492 local terms energy: -107.004719 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -19.489 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -486.566217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.566217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.125173 (E_RNA) where: Base-Base interactions energy: -332.074 where: short stacking energy: -150.905 Base-Backbone interact. energy: -0.269 local terms energy: -154.782433 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -34.033 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -43.950 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: 2, replica: 1 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -478.014675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.014675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.013624 (E_RNA) where: Base-Base interactions energy: -308.589 where: short stacking energy: -143.735 Base-Backbone interact. energy: -0.956 local terms energy: -169.468411 where: bonds (distance) C4'-P energy: -32.071 bonds (distance) P-C4' energy: -32.981 flat angles C4'-P-C4' energy: -35.180 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -42.243 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -464.658665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.658665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.706030 (E_RNA) where: Base-Base interactions energy: -302.457 where: short stacking energy: -130.056 Base-Backbone interact. energy: -0.468 local terms energy: -161.780270 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -36.124 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -42.601 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -440.129815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.129815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.235225 (E_RNA) where: Base-Base interactions energy: -285.117 where: short stacking energy: -124.798 Base-Backbone interact. energy: -0.173 local terms energy: -154.945523 where: bonds (distance) C4'-P energy: -32.618 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -38.840 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: 5, replica: 6 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -434.160828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.160828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.430496 (E_RNA) where: Base-Base interactions energy: -281.528 where: short stacking energy: -129.021 Base-Backbone interact. energy: -0.677 local terms energy: -152.225645 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -32.353 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -36.589 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -404.666290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.666290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.795770 (E_RNA) where: Base-Base interactions energy: -271.774 where: short stacking energy: -112.364 Base-Backbone interact. energy: 0.384 local terms energy: -133.406427 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -33.746 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -399.584834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.584834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.012473 (E_RNA) where: Base-Base interactions energy: -266.552 where: short stacking energy: -111.008 Base-Backbone interact. energy: -0.969 local terms energy: -132.490828 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -34.979 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -321.712941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.712941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.894962 (E_RNA) where: Base-Base interactions energy: -208.567 where: short stacking energy: -95.219 Base-Backbone interact. energy: -0.151 local terms energy: -113.177002 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -20.703 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: 8 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -313.377541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.377541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.641306 (E_RNA) where: Base-Base interactions energy: -190.005 where: short stacking energy: -87.195 Base-Backbone interact. energy: -0.873 local terms energy: -122.763202 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -19.546 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -23.980 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: 218 Temperature: 1.350000 Total energy: -295.514577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.514577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.865712 (E_RNA) where: Base-Base interactions energy: -184.261 where: short stacking energy: -79.981 Base-Backbone interact. energy: 0.074 local terms energy: -111.679323 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -32.594 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -7.943 tors. eta vs tors. theta energy: -18.372 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -478.001886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.001886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.389892 (E_RNA) where: Base-Base interactions energy: -307.617 where: short stacking energy: -141.587 Base-Backbone interact. energy: -1.060 local terms energy: -169.713202 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -34.893 flat angles C4'-P-C4' energy: -35.573 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -46.974 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: 1 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -477.060704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.060704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.634823 (E_RNA) where: Base-Base interactions energy: -323.065 where: short stacking energy: -143.614 Base-Backbone interact. energy: -0.474 local terms energy: -154.095598 where: bonds (distance) C4'-P energy: -33.013 bonds (distance) P-C4' energy: -34.480 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -36.959 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: 3, replica: 3 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -461.688530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.688530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.485989 (E_RNA) where: Base-Base interactions energy: -304.642 where: short stacking energy: -142.404 Base-Backbone interact. energy: -0.398 local terms energy: -157.446524 where: bonds (distance) C4'-P energy: -28.166 bonds (distance) P-C4' energy: -32.334 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -42.996 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: 4, replica: 6 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -453.712733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.712733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.294681 (E_RNA) where: Base-Base interactions energy: -299.049 where: short stacking energy: -124.180 Base-Backbone interact. energy: -0.167 local terms energy: -155.078675 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -33.200 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -39.015 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -442.883928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.883928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.050240 (E_RNA) where: Base-Base interactions energy: -292.220 where: short stacking energy: -124.890 Base-Backbone interact. energy: 0.042 local terms energy: -150.872060 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -40.635 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -419.062879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.062879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.808714 (E_RNA) where: Base-Base interactions energy: -276.056 where: short stacking energy: -112.330 Base-Backbone interact. energy: -0.148 local terms energy: -143.603953 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -32.878 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -38.200 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -388.585886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.585886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.781030 (E_RNA) where: Base-Base interactions energy: -260.635 where: short stacking energy: -115.232 Base-Backbone interact. energy: 0.045 local terms energy: -128.191883 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -33.127 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -25.531 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -319.828161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.828161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.394589 (E_RNA) where: Base-Base interactions energy: -198.906 where: short stacking energy: -85.128 Base-Backbone interact. energy: -0.526 local terms energy: -120.962141 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -21.577 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -325.418004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.418004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.000253 (E_RNA) where: Base-Base interactions energy: -194.729 where: short stacking energy: -98.624 Base-Backbone interact. energy: 0.983 local terms energy: -132.253725 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -30.939 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -286.436676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.436676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.492018 (E_RNA) where: Base-Base interactions energy: -164.382 where: short stacking energy: -72.566 Base-Backbone interact. energy: 2.686 local terms energy: -124.796162 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -12.111 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -490.116066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.116066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.187390 (E_RNA) where: Base-Base interactions energy: -326.296 where: short stacking energy: -153.928 Base-Backbone interact. energy: -0.412 local terms energy: -163.479517 where: bonds (distance) C4'-P energy: -36.508 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -47.096 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -473.692958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.692958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.739258 (E_RNA) where: Base-Base interactions energy: -330.799 where: short stacking energy: -136.355 Base-Backbone interact. energy: -0.546 local terms energy: -142.393808 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -37.989 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -458.677407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.677407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.369659 (E_RNA) where: Base-Base interactions energy: -310.543 where: short stacking energy: -148.657 Base-Backbone interact. energy: -0.158 local terms energy: -148.668715 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -48.305 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -457.908218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.908218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.299514 (E_RNA) where: Base-Base interactions energy: -312.400 where: short stacking energy: -141.019 Base-Backbone interact. energy: -0.352 local terms energy: -145.548238 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -33.696 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -34.578 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -440.345284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.345284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.566524 (E_RNA) where: Base-Base interactions energy: -299.665 where: short stacking energy: -119.037 Base-Backbone interact. energy: -0.261 local terms energy: -141.640480 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -34.187 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -35.336 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -424.642196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.642196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.094945 (E_RNA) where: Base-Base interactions energy: -289.093 where: short stacking energy: -108.304 Base-Backbone interact. energy: 0.233 local terms energy: -136.235612 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -30.497 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -35.061 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -336.288733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.288733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.699400 (E_RNA) where: Base-Base interactions energy: -212.351 where: short stacking energy: -98.957 Base-Backbone interact. energy: -0.375 local terms energy: -123.973993 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -25.700 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -372.133039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.133039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.159881 (E_RNA) where: Base-Base interactions energy: -254.938 where: short stacking energy: -97.742 Base-Backbone interact. energy: -0.141 local terms energy: -117.080890 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -15.837 flat angles C4'-P-C4' energy: -24.687 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -28.486 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: 220 Temperature: 1.300000 Total energy: -326.039025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.039025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.237858 (E_RNA) where: Base-Base interactions energy: -201.131 where: short stacking energy: -92.784 Base-Backbone interact. energy: -0.202 local terms energy: -124.905272 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -23.812 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: 2 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -301.872595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.872595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.913251 (E_RNA) where: Base-Base interactions energy: -195.515 where: short stacking energy: -84.911 Base-Backbone interact. energy: 0.559 local terms energy: -106.957499 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -12.829 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -476.941447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.941447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.954737 (E_RNA) where: Base-Base interactions energy: -310.472 where: short stacking energy: -141.295 Base-Backbone interact. energy: -0.589 local terms energy: -165.893344 where: bonds (distance) C4'-P energy: -30.170 bonds (distance) P-C4' energy: -34.397 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -44.482 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: 3 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -473.134841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.134841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.620077 (E_RNA) where: Base-Base interactions energy: -317.772 where: short stacking energy: -147.010 Base-Backbone interact. energy: -0.211 local terms energy: -155.636709 where: bonds (distance) C4'-P energy: -31.394 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -43.746 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -463.350075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.350075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.776797 (E_RNA) where: Base-Base interactions energy: -314.653 where: short stacking energy: -135.280 Base-Backbone interact. energy: -0.382 local terms energy: -148.741507 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -38.375 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -461.576625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.576625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.952639 (E_RNA) where: Base-Base interactions energy: -312.131 where: short stacking energy: -142.531 Base-Backbone interact. energy: 0.491 local terms energy: -150.313141 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -35.315 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -42.454 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -449.942403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.942403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.402202 (E_RNA) where: Base-Base interactions energy: -303.942 where: short stacking energy: -131.801 Base-Backbone interact. energy: -0.045 local terms energy: -146.414914 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -40.433 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -418.031918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.031918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.150255 (E_RNA) where: Base-Base interactions energy: -265.275 where: short stacking energy: -121.097 Base-Backbone interact. energy: -0.181 local terms energy: -152.694059 where: bonds (distance) C4'-P energy: -32.114 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -38.926 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: 8 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -363.271859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.271859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.397445 (E_RNA) where: Base-Base interactions energy: -240.904 where: short stacking energy: -91.672 Base-Backbone interact. energy: 0.246 local terms energy: -122.739285 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -19.382 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -382.584672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.584672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.797521 (E_RNA) where: Base-Base interactions energy: -244.617 where: short stacking energy: -94.854 Base-Backbone interact. energy: -0.430 local terms energy: -137.750177 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -25.231 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: 9, replica: 7 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -324.630285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.630285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.461710 (E_RNA) where: Base-Base interactions energy: -201.506 where: short stacking energy: -96.736 Base-Backbone interact. energy: -0.224 local terms energy: -123.731747 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -26.574 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -292.546008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.546008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.210196 (E_RNA) where: Base-Base interactions energy: -181.333 where: short stacking energy: -79.036 Base-Backbone interact. energy: -1.705 local terms energy: -110.171492 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -16.466 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: 3 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -481.477898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.477898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.517085 (E_RNA) where: Base-Base interactions energy: -320.716 where: short stacking energy: -149.966 Base-Backbone interact. energy: -0.101 local terms energy: -160.701001 where: bonds (distance) C4'-P energy: -31.618 bonds (distance) P-C4' energy: -33.744 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -42.887 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -476.158760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.158760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.230939 (E_RNA) where: Base-Base interactions energy: -313.900 where: short stacking energy: -144.722 Base-Backbone interact. energy: -1.818 local terms energy: -160.512156 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -34.719 flat angles C4'-P-C4' energy: -34.388 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -47.245 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: 6 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -464.260650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.260650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.643749 (E_RNA) where: Base-Base interactions energy: -314.372 where: short stacking energy: -132.167 Base-Backbone interact. energy: -0.572 local terms energy: -149.698996 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -39.686 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -445.220877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.220877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.577731 (E_RNA) where: Base-Base interactions energy: -299.696 where: short stacking energy: -117.657 Base-Backbone interact. energy: -0.583 local terms energy: -145.297997 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -36.300 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: 9 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -428.963163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.963163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.347166 (E_RNA) where: Base-Base interactions energy: -291.326 where: short stacking energy: -125.742 Base-Backbone interact. energy: 1.174 local terms energy: -139.194851 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -34.025 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -34.579 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -427.529835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.529835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.081915 (E_RNA) where: Base-Base interactions energy: -269.256 where: short stacking energy: -122.739 Base-Backbone interact. energy: -0.217 local terms energy: -158.608289 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -33.036 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -36.046 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -389.574288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.574288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.616326 (E_RNA) where: Base-Base interactions energy: -254.659 where: short stacking energy: -118.143 Base-Backbone interact. energy: -0.114 local terms energy: -134.843184 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -33.891 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -29.151 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -338.710739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.710739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.988847 (E_RNA) where: Base-Base interactions energy: -206.677 where: short stacking energy: -100.953 Base-Backbone interact. energy: -0.141 local terms energy: -132.170012 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -27.997 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -299.424033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.424033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.839452 (E_RNA) where: Base-Base interactions energy: -180.905 where: short stacking energy: -78.352 Base-Backbone interact. energy: -0.415 local terms energy: -118.519460 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -32.297 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -14.594 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -291.722576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.722576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.103610 (E_RNA) where: Base-Base interactions energy: -192.674 where: short stacking energy: -89.404 Base-Backbone interact. energy: -0.422 local terms energy: -99.007484 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -12.484 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: 3 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -472.808420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.808420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.052190 (E_RNA) where: Base-Base interactions energy: -315.738 where: short stacking energy: -139.368 Base-Backbone interact. energy: 1.452 local terms energy: -158.766397 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -46.378 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -488.337538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.337538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.658020 (E_RNA) where: Base-Base interactions energy: -324.611 where: short stacking energy: -148.672 Base-Backbone interact. energy: -0.451 local terms energy: -163.595247 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -35.811 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -52.154 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -469.418897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.418897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.515549 (E_RNA) where: Base-Base interactions energy: -306.803 where: short stacking energy: -133.715 Base-Backbone interact. energy: -0.002 local terms energy: -162.710430 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -35.014 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -44.302 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: 9 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -457.443545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.443545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.024098 (E_RNA) where: Base-Base interactions energy: -307.699 where: short stacking energy: -135.228 Base-Backbone interact. energy: -0.016 local terms energy: -150.309089 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -36.309 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: 5, replica: 1 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -442.024784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.024784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.252505 (E_RNA) where: Base-Base interactions energy: -305.949 where: short stacking energy: -130.785 Base-Backbone interact. energy: -0.124 local terms energy: -136.179908 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -40.961 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -423.327898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.327898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.690104 (E_RNA) where: Base-Base interactions energy: -284.551 where: short stacking energy: -115.315 Base-Backbone interact. energy: -0.093 local terms energy: -139.045983 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -32.157 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -32.796 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -371.164568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.164568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.254911 (E_RNA) where: Base-Base interactions energy: -247.998 where: short stacking energy: -109.859 Base-Backbone interact. energy: -1.107 local terms energy: -122.149907 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -21.674 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: 2 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -349.087215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.087215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.192212 (E_RNA) where: Base-Base interactions energy: -215.736 where: short stacking energy: -93.703 Base-Backbone interact. energy: -0.069 local terms energy: -133.387115 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -24.771 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: 8 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -345.837645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.837645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.875281 (E_RNA) where: Base-Base interactions energy: -226.573 where: short stacking energy: -94.648 Base-Backbone interact. energy: -0.127 local terms energy: -119.175384 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -23.158 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: 10, replica: 7 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -302.588158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.588158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.746616 (E_RNA) where: Base-Base interactions energy: -204.276 where: short stacking energy: -100.594 Base-Backbone interact. energy: -0.487 local terms energy: -97.982840 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -4.883 tors. eta vs tors. theta energy: -19.016 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: 3 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -487.384293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.384293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.941163 (E_RNA) where: Base-Base interactions energy: -330.791 where: short stacking energy: -147.096 Base-Backbone interact. energy: -0.373 local terms energy: -156.777028 where: bonds (distance) C4'-P energy: -32.955 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -39.772 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -496.541093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.541093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.199191 (E_RNA) where: Base-Base interactions energy: -342.977 where: short stacking energy: -140.997 Base-Backbone interact. energy: -0.170 local terms energy: -154.051794 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -36.427 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -39.852 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -459.332972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.332972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.758970 (E_RNA) where: Base-Base interactions energy: -301.055 where: short stacking energy: -139.015 Base-Backbone interact. energy: -0.722 local terms energy: -157.981199 where: bonds (distance) C4'-P energy: -33.809 bonds (distance) P-C4' energy: -33.135 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -42.033 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -444.561053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.561053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.659995 (E_RNA) where: Base-Base interactions energy: -291.462 where: short stacking energy: -126.529 Base-Backbone interact. energy: 0.651 local terms energy: -153.848561 where: bonds (distance) C4'-P energy: -31.432 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -38.479 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -448.046486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.046486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.389510 (E_RNA) where: Base-Base interactions energy: -303.663 where: short stacking energy: -132.472 Base-Backbone interact. energy: 0.807 local terms energy: -145.532738 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -38.900 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -419.474182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.474182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.735938 (E_RNA) where: Base-Base interactions energy: -285.941 where: short stacking energy: -116.586 Base-Backbone interact. energy: 0.272 local terms energy: -134.066992 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -31.389 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: 2 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -332.652509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.652509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.086346 (E_RNA) where: Base-Base interactions energy: -204.377 where: short stacking energy: -101.531 Base-Backbone interact. energy: 0.574 local terms energy: -129.283646 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -29.359 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -384.878482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.878482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.879445 (E_RNA) where: Base-Base interactions energy: -260.557 where: short stacking energy: -111.541 Base-Backbone interact. energy: -0.176 local terms energy: -124.146786 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -33.588 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: 8 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -319.554547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.554547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.727891 (E_RNA) where: Base-Base interactions energy: -207.543 where: short stacking energy: -100.879 Base-Backbone interact. energy: -0.178 local terms energy: -112.006347 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -21.480 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -23.889 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: 7 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -319.614640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.614640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.387984 (E_RNA) where: Base-Base interactions energy: -202.086 where: short stacking energy: -99.281 Base-Backbone interact. energy: -0.415 local terms energy: -117.886592 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -21.980 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -482.839792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.839792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.591229 (E_RNA) where: Base-Base interactions energy: -324.988 where: short stacking energy: -143.980 Base-Backbone interact. energy: 0.369 local terms energy: -158.972497 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -32.242 flat angles C4'-P-C4' energy: -35.669 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -44.394 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: 2, replica: 5 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -489.345616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.345616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.474489 (E_RNA) where: Base-Base interactions energy: -342.418 where: short stacking energy: -144.121 Base-Backbone interact. energy: -0.086 local terms energy: -146.970149 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -38.944 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -460.450908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.450908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.596048 (E_RNA) where: Base-Base interactions energy: -307.896 where: short stacking energy: -132.564 Base-Backbone interact. energy: -0.302 local terms energy: -152.398395 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -40.319 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -468.369257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.369257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.124275 (E_RNA) where: Base-Base interactions energy: -316.787 where: short stacking energy: -118.728 Base-Backbone interact. energy: -1.403 local terms energy: -150.934690 where: bonds (distance) C4'-P energy: -30.368 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -35.007 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -441.804042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.804042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.765673 (E_RNA) where: Base-Base interactions energy: -296.885 where: short stacking energy: -136.022 Base-Backbone interact. energy: -0.271 local terms energy: -145.610014 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -32.580 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -42.170 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -428.550512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.550512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.396987 (E_RNA) where: Base-Base interactions energy: -280.747 where: short stacking energy: -119.734 Base-Backbone interact. energy: -0.687 local terms energy: -147.962528 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -35.957 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -339.534805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.534805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.552564 (E_RNA) where: Base-Base interactions energy: -224.093 where: short stacking energy: -99.768 Base-Backbone interact. energy: 0.532 local terms energy: -115.991452 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -21.414 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: 4 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -363.892416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.892416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.920299 (E_RNA) where: Base-Base interactions energy: -253.511 where: short stacking energy: -98.498 Base-Backbone interact. energy: -0.550 local terms energy: -109.859676 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -15.692 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: 9, replica: 8 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -299.354965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.354965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.449523 (E_RNA) where: Base-Base interactions energy: -199.308 where: short stacking energy: -95.133 Base-Backbone interact. energy: 1.732 local terms energy: -101.873966 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -15.932 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: 7 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -320.702290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.702290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.027001 (E_RNA) where: Base-Base interactions energy: -219.248 where: short stacking energy: -94.310 Base-Backbone interact. energy: 1.826 local terms energy: -103.605860 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -14.040 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -11.039 tors. eta vs tors. theta energy: -24.759 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -504.344996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.344996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.693733 (E_RNA) where: Base-Base interactions energy: -341.627 where: short stacking energy: -139.075 Base-Backbone interact. energy: -0.729 local terms energy: -162.337628 where: bonds (distance) C4'-P energy: -30.390 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -34.997 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -41.080 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -470.010389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.010389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.167055 (E_RNA) where: Base-Base interactions energy: -314.775 where: short stacking energy: -131.566 Base-Backbone interact. energy: 0.840 local terms energy: -156.231204 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -27.475 tors. eta vs tors. theta energy: -39.044 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -453.794333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.794333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.035553 (E_RNA) where: Base-Base interactions energy: -299.925 where: short stacking energy: -131.283 Base-Backbone interact. energy: -0.097 local terms energy: -154.013544 where: bonds (distance) C4'-P energy: -31.771 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -38.810 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -446.605086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.605086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.816334 (E_RNA) where: Base-Base interactions energy: -297.068 where: short stacking energy: -126.120 Base-Backbone interact. energy: -0.437 local terms energy: -149.311850 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -36.297 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: 226 Temperature: 1.100000 Total energy: -434.639622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.639622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.925956 (E_RNA) where: Base-Base interactions energy: -283.248 where: short stacking energy: -125.264 Base-Backbone interact. energy: 0.338 local terms energy: -152.016408 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -34.592 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -40.876 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -406.792205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.792205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.913313 (E_RNA) where: Base-Base interactions energy: -264.301 where: short stacking energy: -109.895 Base-Backbone interact. energy: -0.474 local terms energy: -143.138386 where: bonds (distance) C4'-P energy: -31.546 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -33.569 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -381.527002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.527002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.297347 (E_RNA) where: Base-Base interactions energy: -257.006 where: short stacking energy: -105.887 Base-Backbone interact. energy: -0.312 local terms energy: -124.980011 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -24.575 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -26.309 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -325.177751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.177751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.272046 (E_RNA) where: Base-Base interactions energy: -207.396 where: short stacking energy: -103.925 Base-Backbone interact. energy: -0.021 local terms energy: -117.855479 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -22.859 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -311.300625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.300625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.427170 (E_RNA) where: Base-Base interactions energy: -192.324 where: short stacking energy: -88.055 Base-Backbone interact. energy: -0.164 local terms energy: -118.939331 where: bonds (distance) C4'-P energy: -31.564 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -23.413 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -290.153471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.153471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.223726 (E_RNA) where: Base-Base interactions energy: -182.613 where: short stacking energy: -82.029 Base-Backbone interact. energy: -0.622 local terms energy: -106.988911 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -18.346 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -501.364001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.364001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.915473 (E_RNA) where: Base-Base interactions energy: -347.634 where: short stacking energy: -145.023 Base-Backbone interact. energy: 0.149 local terms energy: -154.430681 where: bonds (distance) C4'-P energy: -31.977 bonds (distance) P-C4' energy: -31.454 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -38.462 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -468.873535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.873535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.212620 (E_RNA) where: Base-Base interactions energy: -308.015 where: short stacking energy: -126.281 Base-Backbone interact. energy: -1.116 local terms energy: -160.081793 where: bonds (distance) C4'-P energy: -32.134 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -40.721 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: 227 Temperature: 1.000000 Total energy: -462.725772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.725772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.871410 (E_RNA) where: Base-Base interactions energy: -311.425 where: short stacking energy: -125.627 Base-Backbone interact. energy: -0.084 local terms energy: -151.362515 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -38.305 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -446.329919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.329919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.759022 (E_RNA) where: Base-Base interactions energy: -316.536 where: short stacking energy: -135.712 Base-Backbone interact. energy: -0.051 local terms energy: -130.172043 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -35.170 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -444.092095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.092095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.686950 (E_RNA) where: Base-Base interactions energy: -294.345 where: short stacking energy: -139.846 Base-Backbone interact. energy: -1.289 local terms energy: -149.052813 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -42.437 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -424.115241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.115241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.408987 (E_RNA) where: Base-Base interactions energy: -285.849 where: short stacking energy: -113.241 Base-Backbone interact. energy: -0.258 local terms energy: -138.302238 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -35.204 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: 4 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -349.727835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.727835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.841014 (E_RNA) where: Base-Base interactions energy: -216.310 where: short stacking energy: -90.365 Base-Backbone interact. energy: -0.401 local terms energy: -133.130758 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -33.617 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -25.560 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: 2 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -343.715469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.715469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.988129 (E_RNA) where: Base-Base interactions energy: -214.734 where: short stacking energy: -100.970 Base-Backbone interact. energy: 0.215 local terms energy: -129.469256 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -22.332 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: 9, replica: 7 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -300.376448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.376448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.458465 (E_RNA) where: Base-Base interactions energy: -185.669 where: short stacking energy: -75.330 Base-Backbone interact. energy: -0.405 local terms energy: -114.383944 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -16.429 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: 8 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -295.885334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.885334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.060019 (E_RNA) where: Base-Base interactions energy: -185.279 where: short stacking energy: -80.066 Base-Backbone interact. energy: -0.526 local terms energy: -110.255441 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -21.286 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -501.455263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.455263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.508025 (E_RNA) where: Base-Base interactions energy: -340.136 where: short stacking energy: -140.558 Base-Backbone interact. energy: 0.670 local terms energy: -162.041928 where: bonds (distance) C4'-P energy: -31.393 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -36.103 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -42.147 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: 1 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -476.378101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.378101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.957244 (E_RNA) where: Base-Base interactions energy: -322.878 where: short stacking energy: -140.944 Base-Backbone interact. energy: 3.486 local terms energy: -157.565236 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -42.798 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -447.378950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.378950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.919520 (E_RNA) where: Base-Base interactions energy: -295.467 where: short stacking energy: -126.003 Base-Backbone interact. energy: -0.784 local terms energy: -152.668033 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -33.335 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -38.782 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -457.164084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.164084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.575943 (E_RNA) where: Base-Base interactions energy: -308.787 where: short stacking energy: -131.202 Base-Backbone interact. energy: 2.726 local terms energy: -151.515757 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -38.592 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -433.144810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.144810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.285998 (E_RNA) where: Base-Base interactions energy: -300.729 where: short stacking energy: -121.624 Base-Backbone interact. energy: -0.039 local terms energy: -132.518344 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -31.518 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: 6, replica: 10 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -434.114579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.114579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.740663 (E_RNA) where: Base-Base interactions energy: -301.664 where: short stacking energy: -134.824 Base-Backbone interact. energy: -0.293 local terms energy: -132.784051 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -37.060 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -348.948711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.948711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.391278 (E_RNA) where: Base-Base interactions energy: -219.137 where: short stacking energy: -93.872 Base-Backbone interact. energy: -0.545 local terms energy: -129.709771 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -32.465 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -25.703 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -322.036115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.036115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.302076 (E_RNA) where: Base-Base interactions energy: -200.932 where: short stacking energy: -83.088 Base-Backbone interact. energy: -0.381 local terms energy: -120.989153 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -15.169 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: 228 Temperature: 1.300000 Total energy: -305.028600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.028600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.121077 (E_RNA) where: Base-Base interactions energy: -189.386 where: short stacking energy: -82.126 Base-Backbone interact. energy: -0.927 local terms energy: -114.808530 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -17.134 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: 8 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -335.230044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.230044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.539849 (E_RNA) where: Base-Base interactions energy: -213.242 where: short stacking energy: -98.674 Base-Backbone interact. energy: -0.199 local terms energy: -122.099088 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -12.610 tors. eta vs tors. theta energy: -29.411 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -493.959984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.959984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.364906 (E_RNA) where: Base-Base interactions energy: -344.164 where: short stacking energy: -131.301 Base-Backbone interact. energy: -0.437 local terms energy: -149.763534 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -40.111 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: 2, replica: 1 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -460.646778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.646778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.247415 (E_RNA) where: Base-Base interactions energy: -309.589 where: short stacking energy: -123.987 Base-Backbone interact. energy: -0.742 local terms energy: -150.916847 where: bonds (distance) C4'-P energy: -29.416 bonds (distance) P-C4' energy: -34.674 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -34.814 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: 3, replica: 9 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -454.073938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.073938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.056043 (E_RNA) where: Base-Base interactions energy: -307.298 where: short stacking energy: -124.511 Base-Backbone interact. energy: -0.141 local terms energy: -147.617340 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -34.259 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -33.082 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -452.366336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.366336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.179675 (E_RNA) where: Base-Base interactions energy: -311.177 where: short stacking energy: -133.033 Base-Backbone interact. energy: -0.592 local terms energy: -141.410715 where: bonds (distance) C4'-P energy: -34.451 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -36.563 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -436.410696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.410696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.766078 (E_RNA) where: Base-Base interactions energy: -291.343 where: short stacking energy: -126.353 Base-Backbone interact. energy: -1.290 local terms energy: -144.133112 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -34.449 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -435.883112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.883112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.802600 (E_RNA) where: Base-Base interactions energy: -297.582 where: short stacking energy: -133.062 Base-Backbone interact. energy: 1.303 local terms energy: -140.523791 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -34.251 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -376.821159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.821159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.291645 (E_RNA) where: Base-Base interactions energy: -247.926 where: short stacking energy: -109.171 Base-Backbone interact. energy: -0.205 local terms energy: -129.160850 where: bonds (distance) C4'-P energy: -32.267 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -29.370 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: 2 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -300.096512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.096512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.587291 (E_RNA) where: Base-Base interactions energy: -185.925 where: short stacking energy: -88.547 Base-Backbone interact. energy: -0.173 local terms energy: -114.488860 where: bonds (distance) C4'-P energy: -30.588 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -21.673 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -19.253 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: 9, replica: 7 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -324.960843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.960843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.184762 (E_RNA) where: Base-Base interactions energy: -204.274 where: short stacking energy: -96.154 Base-Backbone interact. energy: -1.272 local terms energy: -119.638804 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -27.127 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -305.343910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.343910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.752899 (E_RNA) where: Base-Base interactions energy: -190.937 where: short stacking energy: -90.831 Base-Backbone interact. energy: 1.341 local terms energy: -116.156122 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -19.761 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -514.262581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.262581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.371933 (E_RNA) where: Base-Base interactions energy: -351.987 where: short stacking energy: -136.401 Base-Backbone interact. energy: -0.314 local terms energy: -162.071575 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -34.448 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -41.806 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: 1 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -463.390478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.390478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.684866 (E_RNA) where: Base-Base interactions energy: -309.605 where: short stacking energy: -144.589 Base-Backbone interact. energy: -0.271 local terms energy: -153.808389 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -35.784 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -43.252 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -456.869141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.869141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.179096 (E_RNA) where: Base-Base interactions energy: -323.037 where: short stacking energy: -124.186 Base-Backbone interact. energy: -0.196 local terms energy: -133.945430 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -32.525 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: 9 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -450.062921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.062921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.165187 (E_RNA) where: Base-Base interactions energy: -309.655 where: short stacking energy: -134.213 Base-Backbone interact. energy: 0.706 local terms energy: -141.216828 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -36.256 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: 10 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -440.404473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.404473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.540444 (E_RNA) where: Base-Base interactions energy: -301.027 where: short stacking energy: -134.886 Base-Backbone interact. energy: -0.532 local terms energy: -138.980956 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -41.389 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: 6 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -431.155949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.155949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.570862 (E_RNA) where: Base-Base interactions energy: -303.524 where: short stacking energy: -121.116 Base-Backbone interact. energy: 0.214 local terms energy: -128.260138 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -33.237 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -388.456770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.456770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.097540 (E_RNA) where: Base-Base interactions energy: -254.544 where: short stacking energy: -113.474 Base-Backbone interact. energy: -0.157 local terms energy: -134.396652 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -30.432 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: 8, replica: 2 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -317.379799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.379799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.455300 (E_RNA) where: Base-Base interactions energy: -201.078 where: short stacking energy: -93.616 Base-Backbone interact. energy: -1.300 local terms energy: -115.076768 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: -20.023 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: 8 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -307.671028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.671028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.763417 (E_RNA) where: Base-Base interactions energy: -190.115 where: short stacking energy: -88.591 Base-Backbone interact. energy: -0.442 local terms energy: -117.206790 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -13.780 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: 7 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -292.890849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.890849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.600858 (E_RNA) where: Base-Base interactions energy: -180.017 where: short stacking energy: -93.696 Base-Backbone interact. energy: -0.693 local terms energy: -112.891134 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -17.251 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -505.249101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.249101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.298396 (E_RNA) where: Base-Base interactions energy: -347.443 where: short stacking energy: -142.310 Base-Backbone interact. energy: -0.687 local terms energy: -157.168308 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -44.741 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -484.410331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.410331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.957239 (E_RNA) where: Base-Base interactions energy: -324.085 where: short stacking energy: -156.750 Base-Backbone interact. energy: -0.392 local terms energy: -160.480241 where: bonds (distance) C4'-P energy: -32.285 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -45.772 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: 3, replica: 3 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -474.515292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.515292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.614041 (E_RNA) where: Base-Base interactions energy: -323.158 where: short stacking energy: -134.837 Base-Backbone interact. energy: -0.609 local terms energy: -150.847686 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -35.444 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -39.663 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: 231 Temperature: 1.050000 Total energy: -445.068552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.068552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.109257 (E_RNA) where: Base-Base interactions energy: -301.365 where: short stacking energy: -137.427 Base-Backbone interact. energy: -0.874 local terms energy: -143.870316 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -40.684 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -431.442179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.442179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.839486 (E_RNA) where: Base-Base interactions energy: -290.649 where: short stacking energy: -128.661 Base-Backbone interact. energy: -0.238 local terms energy: -140.952582 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -38.178 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -449.185381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.185381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.959450 (E_RNA) where: Base-Base interactions energy: -295.647 where: short stacking energy: -133.780 Base-Backbone interact. energy: -0.108 local terms energy: -154.204503 where: bonds (distance) C4'-P energy: -32.114 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -36.946 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -346.138872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.138872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.239308 (E_RNA) where: Base-Base interactions energy: -222.525 where: short stacking energy: -101.215 Base-Backbone interact. energy: 0.652 local terms energy: -124.365987 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -23.561 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -308.146250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.146250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.534737 (E_RNA) where: Base-Base interactions energy: -189.907 where: short stacking energy: -87.487 Base-Backbone interact. energy: -0.376 local terms energy: -118.251775 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -21.626 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -302.495709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.495709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.571309 (E_RNA) where: Base-Base interactions energy: -199.044 where: short stacking energy: -92.560 Base-Backbone interact. energy: -0.127 local terms energy: -103.399803 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -19.994 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: 231 Temperature: 1.350000 Total energy: -296.558168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.558168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.082480 (E_RNA) where: Base-Base interactions energy: -176.653 where: short stacking energy: -71.850 Base-Backbone interact. energy: 2.269 local terms energy: -122.698039 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -16.241 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -517.766572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.766572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.905589 (E_RNA) where: Base-Base interactions energy: -349.372 where: short stacking energy: -149.770 Base-Backbone interact. energy: -0.099 local terms energy: -168.434733 where: bonds (distance) C4'-P energy: -32.160 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -47.636 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: 1 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -478.672685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.672685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.891902 (E_RNA) where: Base-Base interactions energy: -317.059 where: short stacking energy: -140.339 Base-Backbone interact. energy: -0.596 local terms energy: -161.236874 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -34.616 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -42.042 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: 3 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -459.562413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.562413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.845455 (E_RNA) where: Base-Base interactions energy: -313.401 where: short stacking energy: -134.716 Base-Backbone interact. energy: -1.080 local terms energy: -145.364494 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -38.311 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -467.126269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.126269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.488921 (E_RNA) where: Base-Base interactions energy: -318.224 where: short stacking energy: -145.354 Base-Backbone interact. energy: -0.431 local terms energy: -148.833616 where: bonds (distance) C4'-P energy: -30.583 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -41.291 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -433.750124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.750124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.846461 (E_RNA) where: Base-Base interactions energy: -296.398 where: short stacking energy: -125.810 Base-Backbone interact. energy: -0.570 local terms energy: -136.878345 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -32.835 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -412.942501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.942501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.053607 (E_RNA) where: Base-Base interactions energy: -269.281 where: short stacking energy: -122.916 Base-Backbone interact. energy: -0.356 local terms energy: -143.416414 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -40.678 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -394.200628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.200628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.717834 (E_RNA) where: Base-Base interactions energy: -254.986 where: short stacking energy: -107.096 Base-Backbone interact. energy: -1.197 local terms energy: -138.534670 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -29.035 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -290.868423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.868423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.948447 (E_RNA) where: Base-Base interactions energy: -182.517 where: short stacking energy: -81.857 Base-Backbone interact. energy: 1.222 local terms energy: -109.653078 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -19.490 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -17.442 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -317.853003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.853003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.990546 (E_RNA) where: Base-Base interactions energy: -206.312 where: short stacking energy: -95.424 Base-Backbone interact. energy: -0.124 local terms energy: -111.554637 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -12.594 tors. eta vs tors. theta energy: -19.186 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -283.695930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.695930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.734741 (E_RNA) where: Base-Base interactions energy: -180.146 where: short stacking energy: -78.259 Base-Backbone interact. energy: 0.448 local terms energy: -104.036420 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -15.560 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: 5 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -510.170606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.170606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.985435 (E_RNA) where: Base-Base interactions energy: -358.895 where: short stacking energy: -142.483 Base-Backbone interact. energy: -0.192 local terms energy: -151.897899 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -45.416 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: 2, replica: 1 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -482.766303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.766303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.257424 (E_RNA) where: Base-Base interactions energy: -325.311 where: short stacking energy: -140.747 Base-Backbone interact. energy: -0.191 local terms energy: -157.755506 where: bonds (distance) C4'-P energy: -31.173 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -41.943 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -451.683797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.683797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.969874 (E_RNA) where: Base-Base interactions energy: -305.275 where: short stacking energy: -125.413 Base-Backbone interact. energy: -0.141 local terms energy: -146.553954 where: bonds (distance) C4'-P energy: -30.823 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -34.739 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -444.679320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.679320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.143137 (E_RNA) where: Base-Base interactions energy: -298.947 where: short stacking energy: -124.620 Base-Backbone interact. energy: -0.246 local terms energy: -145.950107 where: bonds (distance) C4'-P energy: -30.048 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -34.697 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: 5, replica: 6 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -435.871660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.871660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.066212 (E_RNA) where: Base-Base interactions energy: -289.729 where: short stacking energy: -112.555 Base-Backbone interact. energy: -0.274 local terms energy: -146.063443 where: bonds (distance) C4'-P energy: -31.749 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -30.810 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: 10 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -426.103652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.103652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.565110 (E_RNA) where: Base-Base interactions energy: -279.256 where: short stacking energy: -123.417 Base-Backbone interact. energy: -0.488 local terms energy: -146.822048 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -38.558 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -357.071058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.071058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.434300 (E_RNA) where: Base-Base interactions energy: -235.575 where: short stacking energy: -97.156 Base-Backbone interact. energy: 2.177 local terms energy: -124.035700 where: bonds (distance) C4'-P energy: -31.761 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -25.283 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -342.508761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.508761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.584502 (E_RNA) where: Base-Base interactions energy: -226.815 where: short stacking energy: -96.198 Base-Backbone interact. energy: -0.653 local terms energy: -115.116870 where: bonds (distance) C4'-P energy: -25.939 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -21.317 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: 8 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -301.060848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.060848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.229055 (E_RNA) where: Base-Base interactions energy: -185.356 where: short stacking energy: -92.014 Base-Backbone interact. energy: -0.620 local terms energy: -115.252369 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -19.593 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: 2 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -295.599857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.599857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.250847 (E_RNA) where: Base-Base interactions energy: -192.864 where: short stacking energy: -82.047 Base-Backbone interact. energy: -0.099 local terms energy: -103.287768 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -15.261 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -508.570193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.570193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.648693 (E_RNA) where: Base-Base interactions energy: -342.996 where: short stacking energy: -146.572 Base-Backbone interact. energy: -0.426 local terms energy: -165.226908 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -49.401 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: 1 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -477.021921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.021921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.306248 (E_RNA) where: Base-Base interactions energy: -324.376 where: short stacking energy: -138.854 Base-Backbone interact. energy: -0.276 local terms energy: -152.654496 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -44.504 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -465.585303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.585303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.834251 (E_RNA) where: Base-Base interactions energy: -310.463 where: short stacking energy: -133.648 Base-Backbone interact. energy: -0.714 local terms energy: -154.657495 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -32.459 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -42.531 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -446.651356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.651356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.235324 (E_RNA) where: Base-Base interactions energy: -292.387 where: short stacking energy: -121.157 Base-Backbone interact. energy: -0.187 local terms energy: -154.661747 where: bonds (distance) C4'-P energy: -31.861 bonds (distance) P-C4' energy: -32.032 flat angles C4'-P-C4' energy: -35.155 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -33.132 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: 5, replica: 10 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -450.420064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.420064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.952357 (E_RNA) where: Base-Base interactions energy: -294.976 where: short stacking energy: -140.977 Base-Backbone interact. energy: 1.072 local terms energy: -157.049292 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -27.588 tors. eta vs tors. theta energy: -42.743 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: 6, replica: 6 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -457.121616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.121616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.873671 (E_RNA) where: Base-Base interactions energy: -306.046 where: short stacking energy: -135.628 Base-Backbone interact. energy: -0.539 local terms energy: -151.287901 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -40.883 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -362.441190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.441190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.610822 (E_RNA) where: Base-Base interactions energy: -234.683 where: short stacking energy: -110.105 Base-Backbone interact. energy: -1.072 local terms energy: -126.855223 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -30.895 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -349.617617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.617617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.906336 (E_RNA) where: Base-Base interactions energy: -224.426 where: short stacking energy: -87.929 Base-Backbone interact. energy: -1.373 local terms energy: -124.107638 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -33.909 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -20.876 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -332.219635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.219635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.854779 (E_RNA) where: Base-Base interactions energy: -215.707 where: short stacking energy: -88.901 Base-Backbone interact. energy: -0.084 local terms energy: -117.064257 where: bonds (distance) C4'-P energy: -14.546 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -25.198 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -299.820348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.820348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.278616 (E_RNA) where: Base-Base interactions energy: -190.449 where: short stacking energy: -84.583 Base-Backbone interact. energy: -0.572 local terms energy: -109.257797 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -15.097 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: 5 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -518.044479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.044479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.457602 (E_RNA) where: Base-Base interactions energy: -348.318 where: short stacking energy: -148.662 Base-Backbone interact. energy: -0.115 local terms energy: -170.024302 where: bonds (distance) C4'-P energy: -32.549 bonds (distance) P-C4' energy: -31.981 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -48.503 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: 3 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -471.189645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.189645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.285666 (E_RNA) where: Base-Base interactions energy: -320.485 where: short stacking energy: -141.970 Base-Backbone interact. energy: -0.326 local terms energy: -150.474717 where: bonds (distance) C4'-P energy: -31.232 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -42.125 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -453.987532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.987532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.249271 (E_RNA) where: Base-Base interactions energy: -295.082 where: short stacking energy: -137.339 Base-Backbone interact. energy: 0.178 local terms energy: -159.345259 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -41.001 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -448.596296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.596296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.913877 (E_RNA) where: Base-Base interactions energy: -306.717 where: short stacking energy: -129.244 Base-Backbone interact. energy: -1.099 local terms energy: -141.097506 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -38.980 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -432.891988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.891988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.183056 (E_RNA) where: Base-Base interactions energy: -283.893 where: short stacking energy: -134.160 Base-Backbone interact. energy: -0.458 local terms energy: -149.832238 where: bonds (distance) C4'-P energy: -34.225 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -44.260 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -411.475740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.475740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.669207 (E_RNA) where: Base-Base interactions energy: -271.728 where: short stacking energy: -106.055 Base-Backbone interact. energy: -0.703 local terms energy: -139.237919 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -35.187 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -31.451 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: 4 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -364.051644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.051644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.099262 (E_RNA) where: Base-Base interactions energy: -234.282 where: short stacking energy: -99.117 Base-Backbone interact. energy: -0.242 local terms energy: -129.575035 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -27.359 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -339.388411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.388411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.677285 (E_RNA) where: Base-Base interactions energy: -212.058 where: short stacking energy: -89.682 Base-Backbone interact. energy: 0.680 local terms energy: -128.299610 where: bonds (distance) C4'-P energy: -28.249 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -23.208 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -373.773531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.773531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.792901 (E_RNA) where: Base-Base interactions energy: -251.778 where: short stacking energy: -102.934 Base-Backbone interact. energy: -0.273 local terms energy: -121.742503 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -33.193 flat angles C4'-P-C4' energy: -22.730 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -26.708 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: 235 Temperature: 1.350000 Total energy: -284.897748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.897748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.235612 (E_RNA) where: Base-Base interactions energy: -185.063 where: short stacking energy: -84.904 Base-Backbone interact. energy: -0.372 local terms energy: -99.801048 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -31.815 flat angles C4'-P-C4' energy: -21.706 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -14.290 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -517.442959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.442959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.775312 (E_RNA) where: Base-Base interactions energy: -363.622 where: short stacking energy: -143.936 Base-Backbone interact. energy: -0.359 local terms energy: -153.793749 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -44.344 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: 3 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -481.656642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.656642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.364112 (E_RNA) where: Base-Base interactions energy: -332.637 where: short stacking energy: -144.968 Base-Backbone interact. energy: -0.213 local terms energy: -149.514241 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -42.472 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -460.372308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.372308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.555875 (E_RNA) where: Base-Base interactions energy: -312.599 where: short stacking energy: -126.221 Base-Backbone interact. energy: -0.839 local terms energy: -147.118294 where: bonds (distance) C4'-P energy: -29.362 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -36.017 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -448.467763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.467763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.973368 (E_RNA) where: Base-Base interactions energy: -300.827 where: short stacking energy: -123.216 Base-Backbone interact. energy: 1.636 local terms energy: -149.782722 where: bonds (distance) C4'-P energy: -33.753 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -34.917 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -433.016159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.016159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.313340 (E_RNA) where: Base-Base interactions energy: -299.999 where: short stacking energy: -115.084 Base-Backbone interact. energy: -0.805 local terms energy: -132.508832 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -32.959 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -435.619787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.619787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.945448 (E_RNA) where: Base-Base interactions energy: -293.134 where: short stacking energy: -137.243 Base-Backbone interact. energy: -0.038 local terms energy: -142.773460 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -41.627 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -361.519011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.519011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.705017 (E_RNA) where: Base-Base interactions energy: -239.530 where: short stacking energy: -92.230 Base-Backbone interact. energy: 0.993 local terms energy: -123.168571 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -23.093 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -23.348 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: 4 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -340.363513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.363513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.624615 (E_RNA) where: Base-Base interactions energy: -211.514 where: short stacking energy: -86.703 Base-Backbone interact. energy: -0.965 local terms energy: -128.145327 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -32.173 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -23.397 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -351.924041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.924041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.598017 (E_RNA) where: Base-Base interactions energy: -229.978 where: short stacking energy: -114.742 Base-Backbone interact. energy: 0.171 local terms energy: -122.791732 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -10.818 tors. eta vs tors. theta energy: -33.774 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -295.209620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.209620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.663565 (E_RNA) where: Base-Base interactions energy: -187.557 where: short stacking energy: -79.565 Base-Backbone interact. energy: -0.467 local terms energy: -107.639786 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -12.319 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -513.823641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.823641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.175640 (E_RNA) where: Base-Base interactions energy: -357.679 where: short stacking energy: -139.028 Base-Backbone interact. energy: -0.145 local terms energy: -156.352147 where: bonds (distance) C4'-P energy: -30.162 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -42.734 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: 3 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -476.223188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.223188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.608950 (E_RNA) where: Base-Base interactions energy: -322.871 where: short stacking energy: -137.503 Base-Backbone interact. energy: -1.003 local terms energy: -152.735113 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -40.977 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -465.463942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.463942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.105489 (E_RNA) where: Base-Base interactions energy: -324.080 where: short stacking energy: -137.855 Base-Backbone interact. energy: -1.016 local terms energy: -141.008934 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -35.249 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: 6 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -422.330865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.330865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.404384 (E_RNA) where: Base-Base interactions energy: -290.467 where: short stacking energy: -119.851 Base-Backbone interact. energy: -0.214 local terms energy: -131.723021 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -33.675 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: 1 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -437.872236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.872236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.237133 (E_RNA) where: Base-Base interactions energy: -290.912 where: short stacking energy: -127.057 Base-Backbone interact. energy: -0.066 local terms energy: -147.259770 where: bonds (distance) C4'-P energy: -31.786 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -35.121 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -35.517 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: 9 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -416.724288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.724288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.982093 (E_RNA) where: Base-Base interactions energy: -278.652 where: short stacking energy: -120.564 Base-Backbone interact. energy: 1.536 local terms energy: -139.866690 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -37.166 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -361.488859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.488859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.603596 (E_RNA) where: Base-Base interactions energy: -248.770 where: short stacking energy: -106.643 Base-Backbone interact. energy: -0.032 local terms energy: -112.802183 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -20.948 flat angles P-C4'-P energy: -10.703 tors. eta vs tors. theta energy: -24.382 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: 7 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -352.080168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.080168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.427707 (E_RNA) where: Base-Base interactions energy: -234.121 where: short stacking energy: -93.925 Base-Backbone interact. energy: 0.058 local terms energy: -118.364844 where: bonds (distance) C4'-P energy: -31.079 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -23.921 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -321.063360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.063360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.432794 (E_RNA) where: Base-Base interactions energy: -205.017 where: short stacking energy: -94.655 Base-Backbone interact. energy: -0.399 local terms energy: -116.016518 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -26.841 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -311.746004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.746004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.026479 (E_RNA) where: Base-Base interactions energy: -203.425 where: short stacking energy: -90.388 Base-Backbone interact. energy: -0.274 local terms energy: -108.327093 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -10.821 tors. eta vs tors. theta energy: -22.578 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -513.911142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.911142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.410105 (E_RNA) where: Base-Base interactions energy: -355.112 where: short stacking energy: -147.532 Base-Backbone interact. energy: -0.124 local terms energy: -159.174894 where: bonds (distance) C4'-P energy: -31.936 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -34.823 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -41.066 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: 3 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -480.899561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.899561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.295104 (E_RNA) where: Base-Base interactions energy: -325.097 where: short stacking energy: -141.854 Base-Backbone interact. energy: -0.300 local terms energy: -155.898006 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -31.641 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -41.683 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -460.234616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.234616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.259824 (E_RNA) where: Base-Base interactions energy: -302.658 where: short stacking energy: -120.243 Base-Backbone interact. energy: -1.635 local terms energy: -155.966811 where: bonds (distance) C4'-P energy: -34.833 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -38.099 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -438.947293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.947293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.390183 (E_RNA) where: Base-Base interactions energy: -293.539 where: short stacking energy: -126.152 Base-Backbone interact. energy: -0.307 local terms energy: -145.544327 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -37.582 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -429.825469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.825469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.898422 (E_RNA) where: Base-Base interactions energy: -285.190 where: short stacking energy: -123.080 Base-Backbone interact. energy: -0.320 local terms energy: -144.388395 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -39.284 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: 9 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -396.541354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.541354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.611463 (E_RNA) where: Base-Base interactions energy: -266.197 where: short stacking energy: -113.039 Base-Backbone interact. energy: -0.264 local terms energy: -130.150808 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -29.130 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -371.776259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.776259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.829757 (E_RNA) where: Base-Base interactions energy: -256.326 where: short stacking energy: -116.160 Base-Backbone interact. energy: -0.463 local terms energy: -115.040679 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -25.849 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -22.690 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: 8 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -354.537024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.537024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.632489 (E_RNA) where: Base-Base interactions energy: -230.537 where: short stacking energy: -104.156 Base-Backbone interact. energy: 0.819 local terms energy: -124.914947 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -30.901 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: 2 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -313.320584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.320584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.612829 (E_RNA) where: Base-Base interactions energy: -192.121 where: short stacking energy: -89.681 Base-Backbone interact. energy: 0.087 local terms energy: -121.578391 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -17.375 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: 4 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -307.774509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.774509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.828724 (E_RNA) where: Base-Base interactions energy: -199.035 where: short stacking energy: -85.153 Base-Backbone interact. energy: 1.923 local terms energy: -110.716714 where: bonds (distance) C4'-P energy: -30.830 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -20.069 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -19.943 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -509.377697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.377697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.763965 (E_RNA) where: Base-Base interactions energy: -338.367 where: short stacking energy: -141.376 Base-Backbone interact. energy: -1.298 local terms energy: -170.098253 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -35.196 flat angles C4'-P-C4' energy: -38.118 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -45.084 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -473.415464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.415464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.639012 (E_RNA) where: Base-Base interactions energy: -326.832 where: short stacking energy: -145.986 Base-Backbone interact. energy: -0.034 local terms energy: -146.772516 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -38.849 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -463.295705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.295705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.338870 (E_RNA) where: Base-Base interactions energy: -311.170 where: short stacking energy: -148.649 Base-Backbone interact. energy: -0.102 local terms energy: -152.067480 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -44.880 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: 1 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -444.121026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.121026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.198500 (E_RNA) where: Base-Base interactions energy: -296.478 where: short stacking energy: -125.505 Base-Backbone interact. energy: 0.102 local terms energy: -147.822920 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -32.049 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -33.852 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -438.359781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.359781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.261257 (E_RNA) where: Base-Base interactions energy: -288.845 where: short stacking energy: -127.350 Base-Backbone interact. energy: 0.167 local terms energy: -150.582502 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -35.984 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -412.133243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.133243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.164261 (E_RNA) where: Base-Base interactions energy: -266.470 where: short stacking energy: -106.975 Base-Backbone interact. energy: -0.644 local terms energy: -145.050113 where: bonds (distance) C4'-P energy: -32.516 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -27.270 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: 239 Temperature: 1.200000 Total energy: -384.027573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.027573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.365124 (E_RNA) where: Base-Base interactions energy: -252.096 where: short stacking energy: -116.945 Base-Backbone interact. energy: -1.825 local terms energy: -130.445049 where: bonds (distance) C4'-P energy: -15.711 bonds (distance) P-C4' energy: -33.333 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -31.425 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -311.621987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.621987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.710824 (E_RNA) where: Base-Base interactions energy: -186.540 where: short stacking energy: -89.719 Base-Backbone interact. energy: -0.080 local terms energy: -125.090657 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -18.493 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -297.510378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.510378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.717710 (E_RNA) where: Base-Base interactions energy: -189.258 where: short stacking energy: -95.404 Base-Backbone interact. energy: 2.817 local terms energy: -111.276777 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -20.061 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: 4 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -296.792804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.792804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.066743 (E_RNA) where: Base-Base interactions energy: -192.284 where: short stacking energy: -90.664 Base-Backbone interact. energy: 1.025 local terms energy: -105.807935 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -15.661 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: 5 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -530.888944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.888944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.089846 (E_RNA) where: Base-Base interactions energy: -374.122 where: short stacking energy: -151.797 Base-Backbone interact. energy: -0.999 local terms energy: -155.968439 where: bonds (distance) C4'-P energy: -35.146 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -46.059 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -482.408319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.408319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.549748 (E_RNA) where: Base-Base interactions energy: -322.526 where: short stacking energy: -131.198 Base-Backbone interact. energy: -2.082 local terms energy: -157.941061 where: bonds (distance) C4'-P energy: -31.646 bonds (distance) P-C4' energy: -33.722 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -40.957 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -463.052273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.052273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.728270 (E_RNA) where: Base-Base interactions energy: -313.945 where: short stacking energy: -129.368 Base-Backbone interact. energy: 0.128 local terms energy: -149.911035 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -36.480 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -38.574 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: 4, replica: 3 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -459.065205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.065205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.474073 (E_RNA) where: Base-Base interactions energy: -310.888 where: short stacking energy: -125.729 Base-Backbone interact. energy: -0.201 local terms energy: -148.385203 where: bonds (distance) C4'-P energy: -31.680 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -42.177 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: 5, replica: 6 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -443.190382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.190382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.366891 (E_RNA) where: Base-Base interactions energy: -307.539 where: short stacking energy: -131.572 Base-Backbone interact. energy: -0.770 local terms energy: -135.058265 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -31.947 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -34.142 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -420.799889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.799889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.816132 (E_RNA) where: Base-Base interactions energy: -281.022 where: short stacking energy: -114.577 Base-Backbone interact. energy: -0.117 local terms energy: -139.676658 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -38.302 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: 7 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -391.311180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.311180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.017875 (E_RNA) where: Base-Base interactions energy: -255.407 where: short stacking energy: -115.320 Base-Backbone interact. energy: -0.137 local terms energy: -136.473996 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -34.366 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -339.599739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.599739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.728907 (E_RNA) where: Base-Base interactions energy: -224.035 where: short stacking energy: -89.122 Base-Backbone interact. energy: 0.533 local terms energy: -116.226908 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -11.756 tors. eta vs tors. theta energy: -20.928 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -334.811975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.811975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.970804 (E_RNA) where: Base-Base interactions energy: -222.320 where: short stacking energy: -96.041 Base-Backbone interact. energy: -0.111 local terms energy: -112.539171 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -21.928 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: 8 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -302.471563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.471563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.753903 (E_RNA) where: Base-Base interactions energy: -198.720 where: short stacking energy: -90.198 Base-Backbone interact. energy: -0.278 local terms energy: -103.754988 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -14.319 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -20.537 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -504.093014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.093014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.661258 (E_RNA) where: Base-Base interactions energy: -350.244 where: short stacking energy: -141.783 Base-Backbone interact. energy: 0.567 local terms energy: -154.984639 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -43.089 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: 2, replica: 1 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -476.192694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.192694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.795212 (E_RNA) where: Base-Base interactions energy: -326.496 where: short stacking energy: -138.953 Base-Backbone interact. energy: 3.624 local terms energy: -153.923242 where: bonds (distance) C4'-P energy: -31.068 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -39.884 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: 3, replica: 10 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -468.562354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.562354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.342034 (E_RNA) where: Base-Base interactions energy: -321.060 where: short stacking energy: -133.519 Base-Backbone interact. energy: -1.469 local terms energy: -146.812440 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -37.650 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -453.496258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.496258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.896501 (E_RNA) where: Base-Base interactions energy: -294.130 where: short stacking energy: -125.798 Base-Backbone interact. energy: -0.694 local terms energy: -159.072761 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -34.487 flat angles C4'-P-C4' energy: -36.660 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -40.274 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -438.162857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.162857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.013916 (E_RNA) where: Base-Base interactions energy: -302.619 where: short stacking energy: -128.852 Base-Backbone interact. energy: -0.293 local terms energy: -136.102478 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -36.535 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -424.358575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.358575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.425259 (E_RNA) where: Base-Base interactions energy: -282.742 where: short stacking energy: -119.629 Base-Backbone interact. energy: -0.680 local terms energy: -141.003815 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -37.679 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: 241 Temperature: 1.200000 Total energy: -352.937955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.937955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.260022 (E_RNA) where: Base-Base interactions energy: -229.130 where: short stacking energy: -109.833 Base-Backbone interact. energy: 0.273 local terms energy: -124.402726 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -33.475 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -23.879 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -338.735228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.735228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.756046 (E_RNA) where: Base-Base interactions energy: -221.509 where: short stacking energy: -107.908 Base-Backbone interact. energy: -0.160 local terms energy: -117.086864 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -26.350 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: 4 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -313.006608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.006608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.084810 (E_RNA) where: Base-Base interactions energy: -205.901 where: short stacking energy: -91.766 Base-Backbone interact. energy: 0.674 local terms energy: -107.856876 where: bonds (distance) C4'-P energy: -15.007 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -23.434 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: 8 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -312.088753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.088753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.161950 (E_RNA) where: Base-Base interactions energy: -217.097 where: short stacking energy: -79.494 Base-Backbone interact. energy: -1.152 local terms energy: -93.913617 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -14.100 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: 5 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -522.092215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.092215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.355916 (E_RNA) where: Base-Base interactions energy: -356.464 where: short stacking energy: -139.245 Base-Backbone interact. energy: -1.165 local terms energy: -164.726307 where: bonds (distance) C4'-P energy: -30.547 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -45.989 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: 1 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -500.532500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.532500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.225392 (E_RNA) where: Base-Base interactions energy: -343.836 where: short stacking energy: -143.082 Base-Backbone interact. energy: -0.122 local terms energy: -157.267613 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -32.172 flat angles C4'-P-C4' energy: -35.153 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -43.234 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -463.996123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.996123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.502470 (E_RNA) where: Base-Base interactions energy: -316.544 where: short stacking energy: -140.069 Base-Backbone interact. energy: -0.402 local terms energy: -147.556202 where: bonds (distance) C4'-P energy: -29.143 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -45.270 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: 4, replica: 10 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -447.482080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.482080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.573616 (E_RNA) where: Base-Base interactions energy: -301.710 where: short stacking energy: -136.501 Base-Backbone interact. energy: -1.063 local terms energy: -144.800568 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -32.861 flat angles C4'-P-C4' energy: -35.917 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -35.435 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -417.412580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.412580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.825658 (E_RNA) where: Base-Base interactions energy: -292.451 where: short stacking energy: -114.864 Base-Backbone interact. energy: -0.626 local terms energy: -124.748430 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -29.856 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: 3 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -419.115745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.115745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.294013 (E_RNA) where: Base-Base interactions energy: -277.231 where: short stacking energy: -120.238 Base-Backbone interact. energy: -0.341 local terms energy: -141.721988 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -31.000 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -36.393 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -368.392458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.392458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.750566 (E_RNA) where: Base-Base interactions energy: -240.252 where: short stacking energy: -102.873 Base-Backbone interact. energy: -0.807 local terms energy: -127.691465 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -29.742 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -330.390863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.390863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.498605 (E_RNA) where: Base-Base interactions energy: -226.522 where: short stacking energy: -100.864 Base-Backbone interact. energy: -0.282 local terms energy: -103.694745 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -16.709 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: 242 Temperature: 1.300000 Total energy: -293.314428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.314428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.506051 (E_RNA) where: Base-Base interactions energy: -179.602 where: short stacking energy: -76.862 Base-Backbone interact. energy: -0.354 local terms energy: -113.550658 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -22.464 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: 4 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -314.662499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.662499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.940553 (E_RNA) where: Base-Base interactions energy: -206.995 where: short stacking energy: -88.947 Base-Backbone interact. energy: 0.012 local terms energy: -107.957796 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -21.623 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -24.761 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -520.691984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.691984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.936473 (E_RNA) where: Base-Base interactions energy: -357.326 where: short stacking energy: -145.861 Base-Backbone interact. energy: -0.594 local terms energy: -163.016588 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -42.970 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -501.609654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.609654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.723768 (E_RNA) where: Base-Base interactions energy: -340.542 where: short stacking energy: -152.652 Base-Backbone interact. energy: -0.826 local terms energy: -160.355882 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -32.982 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -45.069 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: 6 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -482.743255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.743255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.037622 (E_RNA) where: Base-Base interactions energy: -338.029 where: short stacking energy: -138.189 Base-Backbone interact. energy: 0.828 local terms energy: -145.836676 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -40.326 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -437.059039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.059039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.591235 (E_RNA) where: Base-Base interactions energy: -291.157 where: short stacking energy: -130.727 Base-Backbone interact. energy: -0.895 local terms energy: -145.539383 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -32.298 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -42.550 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: 5, replica: 10 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -425.066387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.066387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.409028 (E_RNA) where: Base-Base interactions energy: -278.762 where: short stacking energy: -121.357 Base-Backbone interact. energy: -1.082 local terms energy: -145.564756 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -33.968 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -33.804 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -337.408186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.408186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.609560 (E_RNA) where: Base-Base interactions energy: -218.905 where: short stacking energy: -95.573 Base-Backbone interact. energy: -0.308 local terms energy: -118.397119 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -13.461 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: 243 Temperature: 1.200000 Total energy: -387.047350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.047350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.171507 (E_RNA) where: Base-Base interactions energy: -250.354 where: short stacking energy: -110.637 Base-Backbone interact. energy: -0.128 local terms energy: -136.689289 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -32.187 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: 2 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -313.656491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.656491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.656491 (E_RNA) where: Base-Base interactions energy: -199.888 where: short stacking energy: -84.220 Base-Backbone interact. energy: -0.250 local terms energy: -113.519093 where: bonds (distance) C4'-P energy: -29.122 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -22.440 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -19.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -331.855462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.855462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.054606 (E_RNA) where: Base-Base interactions energy: -207.102 where: short stacking energy: -85.739 Base-Backbone interact. energy: -0.238 local terms energy: -124.714672 where: bonds (distance) C4'-P energy: -30.513 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -25.624 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -363.731354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.731354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.762862 (E_RNA) where: Base-Base interactions energy: -233.065 where: short stacking energy: -105.420 Base-Backbone interact. energy: -0.978 local terms energy: -130.720240 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -27.448 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -519.472068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.472068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.793962 (E_RNA) where: Base-Base interactions energy: -359.628 where: short stacking energy: -149.333 Base-Backbone interact. energy: -1.189 local terms energy: -158.977529 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -32.873 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -47.473 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -508.889442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.889442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.019964 (E_RNA) where: Base-Base interactions energy: -355.016 where: short stacking energy: -152.735 Base-Backbone interact. energy: -0.658 local terms energy: -154.346169 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -42.969 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -464.347634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.347634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.564522 (E_RNA) where: Base-Base interactions energy: -310.280 where: short stacking energy: -141.248 Base-Backbone interact. energy: -0.339 local terms energy: -153.945398 where: bonds (distance) C4'-P energy: -30.177 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -39.885 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -442.281057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.281057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.736171 (E_RNA) where: Base-Base interactions energy: -301.468 where: short stacking energy: -123.264 Base-Backbone interact. energy: -1.085 local terms energy: -140.183450 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -35.211 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -35.205 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -448.384980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.384980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.914437 (E_RNA) where: Base-Base interactions energy: -307.524 where: short stacking energy: -143.547 Base-Backbone interact. energy: -0.966 local terms energy: -140.424297 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -40.993 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: 7 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -344.099689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.099689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.197432 (E_RNA) where: Base-Base interactions energy: -223.206 where: short stacking energy: -97.241 Base-Backbone interact. energy: -0.358 local terms energy: -120.633613 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -23.709 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -403.418190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.418190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.470191 (E_RNA) where: Base-Base interactions energy: -278.715 where: short stacking energy: -117.836 Base-Backbone interact. energy: -0.269 local terms energy: -124.485549 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -27.491 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: 2 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -307.585938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.585938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.701088 (E_RNA) where: Base-Base interactions energy: -203.319 where: short stacking energy: -100.878 Base-Backbone interact. energy: -1.691 local terms energy: -102.690500 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -8.168 tors. eta vs tors. theta energy: -17.187 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -363.608273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.608273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.911786 (E_RNA) where: Base-Base interactions energy: -249.842 where: short stacking energy: -104.370 Base-Backbone interact. energy: 0.615 local terms energy: -114.684844 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -22.794 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: 8 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -319.080155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.080155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.240630 (E_RNA) where: Base-Base interactions energy: -210.487 where: short stacking energy: -94.030 Base-Backbone interact. energy: 0.001 local terms energy: -108.754770 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -17.406 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -512.326979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.326979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.919173 (E_RNA) where: Base-Base interactions energy: -367.053 where: short stacking energy: -150.984 Base-Backbone interact. energy: -0.408 local terms energy: -145.458242 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -13.825 tors. eta vs tors. theta energy: -44.275 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: 2, replica: 1 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -505.183031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.183031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.547111 (E_RNA) where: Base-Base interactions energy: -337.048 where: short stacking energy: -143.596 Base-Backbone interact. energy: 0.176 local terms energy: -168.675043 where: bonds (distance) C4'-P energy: -30.277 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -37.237 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -44.846 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: 3, replica: 6 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -466.844084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.844084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.294907 (E_RNA) where: Base-Base interactions energy: -303.125 where: short stacking energy: -138.480 Base-Backbone interact. energy: -1.236 local terms energy: -162.934054 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -35.853 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -45.187 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: 9 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -445.192093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.192093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.729395 (E_RNA) where: Base-Base interactions energy: -293.811 where: short stacking energy: -123.164 Base-Backbone interact. energy: -0.688 local terms energy: -151.230525 where: bonds (distance) C4'-P energy: -31.757 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -34.471 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -39.064 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: 5, replica: 10 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -435.540051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.540051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.902896 (E_RNA) where: Base-Base interactions energy: -292.343 where: short stacking energy: -121.849 Base-Backbone interact. energy: -0.400 local terms energy: -143.160079 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -34.048 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -38.021 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -400.369644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.369644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.617848 (E_RNA) where: Base-Base interactions energy: -279.977 where: short stacking energy: -119.228 Base-Backbone interact. energy: -0.367 local terms energy: -120.274024 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -30.848 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -375.158943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.158943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.729242 (E_RNA) where: Base-Base interactions energy: -240.645 where: short stacking energy: -113.657 Base-Backbone interact. energy: -0.336 local terms energy: -134.748673 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -33.640 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -340.113759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.113759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.639368 (E_RNA) where: Base-Base interactions energy: -226.990 where: short stacking energy: -101.714 Base-Backbone interact. energy: -1.310 local terms energy: -112.339498 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -30.585 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -23.698 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -309.996198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.996198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.710728 (E_RNA) where: Base-Base interactions energy: -189.576 where: short stacking energy: -103.006 Base-Backbone interact. energy: -0.435 local terms energy: -120.699939 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -21.244 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -290.761398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.761398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.111222 (E_RNA) where: Base-Base interactions energy: -183.032 where: short stacking energy: -80.939 Base-Backbone interact. energy: -1.297 local terms energy: -106.782178 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -18.639 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -17.436 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -518.272901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.272901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.206033 (E_RNA) where: Base-Base interactions energy: -361.797 where: short stacking energy: -159.237 Base-Backbone interact. energy: 0.017 local terms energy: -157.426089 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -45.956 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -514.326773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.326773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.719056 (E_RNA) where: Base-Base interactions energy: -360.257 where: short stacking energy: -143.519 Base-Backbone interact. energy: -0.290 local terms energy: -154.171856 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -32.568 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -42.171 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: 3, replica: 6 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -464.085778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.085778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.983893 (E_RNA) where: Base-Base interactions energy: -313.908 where: short stacking energy: -146.628 Base-Backbone interact. energy: -0.020 local terms energy: -151.056132 where: bonds (distance) C4'-P energy: -34.626 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -42.820 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -446.888719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.888719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.550726 (E_RNA) where: Base-Base interactions energy: -302.546 where: short stacking energy: -121.610 Base-Backbone interact. energy: 0.231 local terms energy: -145.235255 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -35.771 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -441.179921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.179921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.516018 (E_RNA) where: Base-Base interactions energy: -306.700 where: short stacking energy: -125.385 Base-Backbone interact. energy: 0.375 local terms energy: -135.191302 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -30.363 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: 3 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -393.790307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.790307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.841700 (E_RNA) where: Base-Base interactions energy: -268.863 where: short stacking energy: -111.097 Base-Backbone interact. energy: -0.134 local terms energy: -124.845386 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -30.531 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: 7 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -366.167735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.167735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.221504 (E_RNA) where: Base-Base interactions energy: -229.316 where: short stacking energy: -102.234 Base-Backbone interact. energy: 0.424 local terms energy: -137.329701 where: bonds (distance) C4'-P energy: -32.732 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -32.369 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: 8, replica: 4 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -335.706077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.706077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.968543 (E_RNA) where: Base-Base interactions energy: -209.653 where: short stacking energy: -103.102 Base-Backbone interact. energy: -0.736 local terms energy: -125.578966 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -25.060 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -330.852385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.852385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.542195 (E_RNA) where: Base-Base interactions energy: -202.765 where: short stacking energy: -93.845 Base-Backbone interact. energy: -0.251 local terms energy: -128.526117 where: bonds (distance) C4'-P energy: -29.432 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: -32.532 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -282.198879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.198879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.268924 (E_RNA) where: Base-Base interactions energy: -174.292 where: short stacking energy: -77.741 Base-Backbone interact. energy: -0.619 local terms energy: -107.357904 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -22.794 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -14.841 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -511.246519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.246519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.697758 (E_RNA) where: Base-Base interactions energy: -352.792 where: short stacking energy: -147.816 Base-Backbone interact. energy: -0.252 local terms energy: -158.653617 where: bonds (distance) C4'-P energy: -31.401 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -46.888 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -496.589162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.589162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.911758 (E_RNA) where: Base-Base interactions energy: -343.519 where: short stacking energy: -144.120 Base-Backbone interact. energy: 1.057 local terms energy: -154.449889 where: bonds (distance) C4'-P energy: -18.577 bonds (distance) P-C4' energy: -34.377 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -46.265 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -464.394096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.394096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.733968 (E_RNA) where: Base-Base interactions energy: -301.375 where: short stacking energy: -138.323 Base-Backbone interact. energy: -0.220 local terms energy: -163.138326 where: bonds (distance) C4'-P energy: -33.068 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -27.321 tors. eta vs tors. theta energy: -43.378 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: 4, replica: 9 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -451.518734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.518734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.193950 (E_RNA) where: Base-Base interactions energy: -297.495 where: short stacking energy: -134.817 Base-Backbone interact. energy: -0.099 local terms energy: -154.599668 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -31.543 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -41.108 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -453.642394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.642394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.760020 (E_RNA) where: Base-Base interactions energy: -313.214 where: short stacking energy: -142.350 Base-Backbone interact. energy: 0.909 local terms energy: -141.455816 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -34.889 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: 247 Temperature: 1.150000 Total energy: -411.395144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.395144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.500795 (E_RNA) where: Base-Base interactions energy: -274.235 where: short stacking energy: -121.352 Base-Backbone interact. energy: -0.246 local terms energy: -137.020492 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -37.023 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: 7 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -390.987395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.987395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.319839 (E_RNA) where: Base-Base interactions energy: -260.603 where: short stacking energy: -125.459 Base-Backbone interact. energy: -0.230 local terms energy: -130.486802 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -31.016 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: 2 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -333.190226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.190226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.973466 (E_RNA) where: Base-Base interactions energy: -213.828 where: short stacking energy: -95.030 Base-Backbone interact. energy: -1.254 local terms energy: -118.891984 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -22.552 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -22.979 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -308.473719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.473719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.615142 (E_RNA) where: Base-Base interactions energy: -192.903 where: short stacking energy: -83.558 Base-Backbone interact. energy: -0.598 local terms energy: -115.113413 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -10.332 tors. eta vs tors. theta energy: -20.762 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -294.331802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.331802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.263551 (E_RNA) where: Base-Base interactions energy: -175.382 where: short stacking energy: -71.651 Base-Backbone interact. energy: -0.544 local terms energy: -119.338041 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -33.010 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -22.712 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: 1, replica: 1 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -494.066965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.066965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.449697 (E_RNA) where: Base-Base interactions energy: -334.502 where: short stacking energy: -155.353 Base-Backbone interact. energy: 1.612 local terms energy: -161.559506 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -45.120 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: 2, replica: 5 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -504.927901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.927901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.712793 (E_RNA) where: Base-Base interactions energy: -344.089 where: short stacking energy: -143.634 Base-Backbone interact. energy: 0.420 local terms energy: -162.043654 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -46.160 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -450.710384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.710384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.124349 (E_RNA) where: Base-Base interactions energy: -313.633 where: short stacking energy: -133.687 Base-Backbone interact. energy: -0.011 local terms energy: -137.480252 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -37.317 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: 4, replica: 6 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -451.760306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.760306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.011095 (E_RNA) where: Base-Base interactions energy: -307.100 where: short stacking energy: -143.027 Base-Backbone interact. energy: -0.003 local terms energy: -144.907625 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -41.820 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -447.930120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.930120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.441153 (E_RNA) where: Base-Base interactions energy: -304.525 where: short stacking energy: -128.589 Base-Backbone interact. energy: -1.265 local terms energy: -142.651292 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -32.050 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: 3 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -406.164662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.164662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.294597 (E_RNA) where: Base-Base interactions energy: -271.053 where: short stacking energy: -126.199 Base-Backbone interact. energy: -0.025 local terms energy: -135.216564 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -33.769 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: 2 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -347.121369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.121369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.128610 (E_RNA) where: Base-Base interactions energy: -222.232 where: short stacking energy: -104.543 Base-Backbone interact. energy: -0.230 local terms energy: -124.667055 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -24.748 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: 7 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -340.189338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.189338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.447291 (E_RNA) where: Base-Base interactions energy: -206.197 where: short stacking energy: -88.018 Base-Backbone interact. energy: -1.182 local terms energy: -133.067942 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -29.682 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -297.800078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.800078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.833524 (E_RNA) where: Base-Base interactions energy: -183.952 where: short stacking energy: -81.823 Base-Backbone interact. energy: 1.051 local terms energy: -114.932598 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -23.697 flat angles P-C4'-P energy: -27.477 tors. eta vs tors. theta energy: -17.994 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: 4 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -294.493150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.493150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.633563 (E_RNA) where: Base-Base interactions energy: -192.702 where: short stacking energy: -90.884 Base-Backbone interact. energy: 2.099 local terms energy: -104.031089 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -24.535 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: 1, replica: 1 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -480.438623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.438623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.568390 (E_RNA) where: Base-Base interactions energy: -323.309 where: short stacking energy: -129.624 Base-Backbone interact. energy: -0.389 local terms energy: -156.869900 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -35.377 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -41.821 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: 249 Temperature: 0.950000 Total energy: -492.065598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.065598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.805706 (E_RNA) where: Base-Base interactions energy: -338.401 where: short stacking energy: -136.110 Base-Backbone interact. energy: -0.298 local terms energy: -154.106662 where: bonds (distance) C4'-P energy: -31.455 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -44.240 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -465.319372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.319372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.741081 (E_RNA) where: Base-Base interactions energy: -309.058 where: short stacking energy: -132.132 Base-Backbone interact. energy: -1.621 local terms energy: -155.062148 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -34.211 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -38.586 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -458.833253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.833253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.256200 (E_RNA) where: Base-Base interactions energy: -304.492 where: short stacking energy: -133.278 Base-Backbone interact. energy: -1.319 local terms energy: -153.445008 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -33.529 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -39.962 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -438.665209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.665209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.910716 (E_RNA) where: Base-Base interactions energy: -294.066 where: short stacking energy: -128.758 Base-Backbone interact. energy: -0.197 local terms energy: -144.647613 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -35.583 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -39.346 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -415.948187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.948187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.181998 (E_RNA) where: Base-Base interactions energy: -277.769 where: short stacking energy: -122.733 Base-Backbone interact. energy: 0.559 local terms energy: -138.972568 where: bonds (distance) C4'-P energy: -30.902 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -35.994 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -324.215243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.215243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.319969 (E_RNA) where: Base-Base interactions energy: -200.315 where: short stacking energy: -98.054 Base-Backbone interact. energy: -0.099 local terms energy: -123.905985 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -26.122 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: 8 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -344.858120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.858120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.012536 (E_RNA) where: Base-Base interactions energy: -223.533 where: short stacking energy: -88.445 Base-Backbone interact. energy: -0.539 local terms energy: -120.939848 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -24.640 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -330.828835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.828835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.945674 (E_RNA) where: Base-Base interactions energy: -217.987 where: short stacking energy: -89.211 Base-Backbone interact. energy: -0.595 local terms energy: -112.363524 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -13.460 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -298.492568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.492568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.738818 (E_RNA) where: Base-Base interactions energy: -183.582 where: short stacking energy: -82.849 Base-Backbone interact. energy: -0.385 local terms energy: -114.772348 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -20.837 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -18.212 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -516.210133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.210133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.387878 (E_RNA) where: Base-Base interactions energy: -349.965 where: short stacking energy: -142.755 Base-Backbone interact. energy: -0.145 local terms energy: -166.277575 where: bonds (distance) C4'-P energy: -30.762 bonds (distance) P-C4' energy: -33.647 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -47.030 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: 1 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -468.454814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.454814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.547868 (E_RNA) where: Base-Base interactions energy: -318.938 where: short stacking energy: -133.253 Base-Backbone interact. energy: -0.679 local terms energy: -148.930939 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -33.109 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -42.126 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: 10 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -462.765759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.765759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.837059 (E_RNA) where: Base-Base interactions energy: -319.341 where: short stacking energy: -146.391 Base-Backbone interact. energy: -0.411 local terms energy: -143.085196 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -32.132 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -36.433 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: 9 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -450.194079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.194079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.365725 (E_RNA) where: Base-Base interactions energy: -307.905 where: short stacking energy: -129.454 Base-Backbone interact. energy: -0.112 local terms energy: -142.349016 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -31.458 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -444.149322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.149322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.405388 (E_RNA) where: Base-Base interactions energy: -299.159 where: short stacking energy: -129.896 Base-Backbone interact. energy: -0.256 local terms energy: -144.990478 where: bonds (distance) C4'-P energy: -30.795 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -39.450 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: 6, replica: 3 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -407.235105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.235105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.693942 (E_RNA) where: Base-Base interactions energy: -278.675 where: short stacking energy: -113.629 Base-Backbone interact. energy: -0.375 local terms energy: -128.644018 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -29.964 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: 7, replica: 8 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -337.222048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.222048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.414941 (E_RNA) where: Base-Base interactions energy: -220.593 where: short stacking energy: -99.278 Base-Backbone interact. energy: -1.260 local terms energy: -115.561886 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -21.580 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -28.989 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -314.258984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.258984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.335077 (E_RNA) where: Base-Base interactions energy: -192.154 where: short stacking energy: -85.100 Base-Backbone interact. energy: 0.695 local terms energy: -122.876139 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -18.182 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: 4 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -323.644900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.644900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.888591 (E_RNA) where: Base-Base interactions energy: -211.212 where: short stacking energy: -105.444 Base-Backbone interact. energy: 2.361 local terms energy: -115.037468 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -22.793 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -21.819 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: 7 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -315.396479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.396479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.860393 (E_RNA) where: Base-Base interactions energy: -208.566 where: short stacking energy: -91.564 Base-Backbone interact. energy: -0.087 local terms energy: -107.207291 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -9.333 tors. eta vs tors. theta energy: -26.644 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -511.942932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.942932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.561092 (E_RNA) where: Base-Base interactions energy: -346.168 where: short stacking energy: -135.492 Base-Backbone interact. energy: -0.526 local terms energy: -165.867404 where: bonds (distance) C4'-P energy: -33.255 bonds (distance) P-C4' energy: -34.731 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -46.323 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: 2, replica: 10 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -461.023583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.023583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.622951 (E_RNA) where: Base-Base interactions energy: -309.933 where: short stacking energy: -138.617 Base-Backbone interact. energy: -0.129 local terms energy: -151.560856 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -40.016 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -466.564618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.564618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.970118 (E_RNA) where: Base-Base interactions energy: -317.046 where: short stacking energy: -126.589 Base-Backbone interact. energy: -0.145 local terms energy: -149.779707 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -33.600 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -473.940885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.940885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.492154 (E_RNA) where: Base-Base interactions energy: -315.878 where: short stacking energy: -137.027 Base-Backbone interact. energy: -1.354 local terms energy: -157.259647 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -37.887 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -40.583 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -427.342554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.342554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.392419 (E_RNA) where: Base-Base interactions energy: -286.446 where: short stacking energy: -121.922 Base-Backbone interact. energy: -0.302 local terms energy: -140.644710 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -33.974 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -31.883 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: 251 Temperature: 1.150000 Total energy: -427.761701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.761701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.061945 (E_RNA) where: Base-Base interactions energy: -288.179 where: short stacking energy: -125.369 Base-Backbone interact. energy: 0.251 local terms energy: -140.134166 where: bonds (distance) C4'-P energy: -33.145 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -31.382 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: 8 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -332.707085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.707085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.203471 (E_RNA) where: Base-Base interactions energy: -228.879 where: short stacking energy: -101.444 Base-Backbone interact. energy: 3.031 local terms energy: -107.355502 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -18.828 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -321.427866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.427866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.031963 (E_RNA) where: Base-Base interactions energy: -200.733 where: short stacking energy: -97.368 Base-Backbone interact. energy: -0.687 local terms energy: -120.611446 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -25.280 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -331.805479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.805479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.865967 (E_RNA) where: Base-Base interactions energy: -217.436 where: short stacking energy: -102.046 Base-Backbone interact. energy: -0.545 local terms energy: -113.885138 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: -25.487 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -311.575950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.575950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.937169 (E_RNA) where: Base-Base interactions energy: -216.909 where: short stacking energy: -93.164 Base-Backbone interact. energy: -0.339 local terms energy: -94.689339 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -10.459 tors. eta vs tors. theta energy: -17.080 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -474.982907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.982907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.416739 (E_RNA) where: Base-Base interactions energy: -320.547 where: short stacking energy: -147.355 Base-Backbone interact. energy: 0.246 local terms energy: -155.115828 where: bonds (distance) C4'-P energy: -33.154 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -40.508 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: 2, replica: 5 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -495.908476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.908476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.089488 (E_RNA) where: Base-Base interactions energy: -340.484 where: short stacking energy: -139.574 Base-Backbone interact. energy: -0.262 local terms energy: -155.343482 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -33.403 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -43.013 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -447.095423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.095423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.685492 (E_RNA) where: Base-Base interactions energy: -298.319 where: short stacking energy: -130.564 Base-Backbone interact. energy: -0.041 local terms energy: -149.325116 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -40.203 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -445.896504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.896504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.273216 (E_RNA) where: Base-Base interactions energy: -312.689 where: short stacking energy: -137.369 Base-Backbone interact. energy: -0.446 local terms energy: -133.137699 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -36.155 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: 252 Temperature: 1.100000 Total energy: -444.559624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.559624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.843507 (E_RNA) where: Base-Base interactions energy: -295.369 where: short stacking energy: -132.651 Base-Backbone interact. energy: -0.177 local terms energy: -149.297729 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -37.717 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -427.787222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.787222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.920154 (E_RNA) where: Base-Base interactions energy: -300.638 where: short stacking energy: -124.572 Base-Backbone interact. energy: -0.200 local terms energy: -127.082132 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -36.726 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: 252 Temperature: 1.200000 Total energy: -359.088683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.088683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.260260 (E_RNA) where: Base-Base interactions energy: -234.394 where: short stacking energy: -102.673 Base-Backbone interact. energy: 0.527 local terms energy: -125.392963 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -23.586 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -339.485940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.485940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.828768 (E_RNA) where: Base-Base interactions energy: -213.906 where: short stacking energy: -107.979 Base-Backbone interact. energy: -0.427 local terms energy: -125.496554 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -35.135 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -19.700 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -350.533014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.533014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.626191 (E_RNA) where: Base-Base interactions energy: -218.893 where: short stacking energy: -96.353 Base-Backbone interact. energy: -0.723 local terms energy: -131.009694 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -28.567 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -309.571466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.571466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.701749 (E_RNA) where: Base-Base interactions energy: -190.359 where: short stacking energy: -80.230 Base-Backbone interact. energy: -0.960 local terms energy: -118.383431 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -21.364 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -459.202825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.202825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.461945 (E_RNA) where: Base-Base interactions energy: -322.739 where: short stacking energy: -143.342 Base-Backbone interact. energy: -0.407 local terms energy: -136.315969 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -37.921 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: 5 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -487.314721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.314721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.647728 (E_RNA) where: Base-Base interactions energy: -349.067 where: short stacking energy: -142.192 Base-Backbone interact. energy: -0.236 local terms energy: -138.344644 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -38.862 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -452.979521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.979521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.335538 (E_RNA) where: Base-Base interactions energy: -306.040 where: short stacking energy: -147.465 Base-Backbone interact. energy: 1.615 local terms energy: -148.910668 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -34.113 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -44.344 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: 4, replica: 1 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -456.103271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.103271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.846387 (E_RNA) where: Base-Base interactions energy: -310.234 where: short stacking energy: -124.865 Base-Backbone interact. energy: 1.343 local terms energy: -147.955732 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -35.105 flat angles C4'-P-C4' energy: -34.443 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -34.247 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -434.853379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.853379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.158174 (E_RNA) where: Base-Base interactions energy: -299.518 where: short stacking energy: -127.553 Base-Backbone interact. energy: -0.168 local terms energy: -135.472031 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -36.313 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -423.464944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.464944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.077337 (E_RNA) where: Base-Base interactions energy: -289.031 where: short stacking energy: -122.365 Base-Backbone interact. energy: -0.378 local terms energy: -134.667557 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -37.880 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -326.968561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.968561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.393692 (E_RNA) where: Base-Base interactions energy: -209.085 where: short stacking energy: -90.126 Base-Backbone interact. energy: -0.714 local terms energy: -117.595317 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -23.394 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -344.634694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.634694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.641551 (E_RNA) where: Base-Base interactions energy: -220.231 where: short stacking energy: -90.375 Base-Backbone interact. energy: 0.421 local terms energy: -124.831556 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -16.890 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -26.341 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -290.222741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.222741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.259754 (E_RNA) where: Base-Base interactions energy: -185.658 where: short stacking energy: -73.517 Base-Backbone interact. energy: 1.006 local terms energy: -105.607461 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -8.623 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: 7 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -311.989897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.989897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.130894 (E_RNA) where: Base-Base interactions energy: -197.752 where: short stacking energy: -102.295 Base-Backbone interact. energy: 4.933 local terms energy: -119.311070 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -19.682 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -33.046 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: 5 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -514.949080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.949080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.454394 (E_RNA) where: Base-Base interactions energy: -356.563 where: short stacking energy: -136.454 Base-Backbone interact. energy: -0.202 local terms energy: -158.689350 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -33.328 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -40.896 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: 2, replica: 10 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -448.983021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.983021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.015613 (E_RNA) where: Base-Base interactions energy: -300.885 where: short stacking energy: -140.379 Base-Backbone interact. energy: -0.078 local terms energy: -148.052239 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -40.358 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: 9 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -461.067860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.067860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.010301 (E_RNA) where: Base-Base interactions energy: -312.600 where: short stacking energy: -128.852 Base-Backbone interact. energy: -1.092 local terms energy: -148.317877 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -35.927 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -443.206680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.206680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.242277 (E_RNA) where: Base-Base interactions energy: -300.560 where: short stacking energy: -127.634 Base-Backbone interact. energy: -0.148 local terms energy: -142.534320 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -32.796 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: 3 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -432.058618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.058618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.182285 (E_RNA) where: Base-Base interactions energy: -278.784 where: short stacking energy: -120.777 Base-Backbone interact. energy: 0.307 local terms energy: -153.705202 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -33.552 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -36.600 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -413.817108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.817108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.926138 (E_RNA) where: Base-Base interactions energy: -264.320 where: short stacking energy: -120.893 Base-Backbone interact. energy: -0.516 local terms energy: -149.090629 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -36.140 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -38.574 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -377.532983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.532983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.892683 (E_RNA) where: Base-Base interactions energy: -252.154 where: short stacking energy: -113.768 Base-Backbone interact. energy: -2.322 local terms energy: -123.417052 where: bonds (distance) C4'-P energy: -32.680 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -29.523 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -308.605559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.605559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.719878 (E_RNA) where: Base-Base interactions energy: -190.481 where: short stacking energy: -92.752 Base-Backbone interact. energy: -0.149 local terms energy: -118.090155 where: bonds (distance) C4'-P energy: -32.472 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -24.001 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -324.608825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.608825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.620965 (E_RNA) where: Base-Base interactions energy: -212.896 where: short stacking energy: -93.612 Base-Backbone interact. energy: -0.261 local terms energy: -112.464210 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -11.185 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -284.264175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.264175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.347798 (E_RNA) where: Base-Base interactions energy: -169.382 where: short stacking energy: -71.758 Base-Backbone interact. energy: -0.271 local terms energy: -114.695098 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -25.115 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -20.853 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: 1, replica: 5 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -518.223748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.223748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.413495 (E_RNA) where: Base-Base interactions energy: -362.059 where: short stacking energy: -147.932 Base-Backbone interact. energy: -0.214 local terms energy: -156.140319 where: bonds (distance) C4'-P energy: -31.769 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -38.788 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -41.403 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -471.617608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.617608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.799955 (E_RNA) where: Base-Base interactions energy: -325.169 where: short stacking energy: -149.260 Base-Backbone interact. energy: -1.103 local terms energy: -145.527956 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -32.049 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -37.805 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -465.668738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.668738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.746069 (E_RNA) where: Base-Base interactions energy: -325.423 where: short stacking energy: -138.640 Base-Backbone interact. energy: -0.339 local terms energy: -139.984156 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -37.373 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -444.760784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.760784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.176389 (E_RNA) where: Base-Base interactions energy: -296.193 where: short stacking energy: -128.798 Base-Backbone interact. energy: -0.097 local terms energy: -148.886689 where: bonds (distance) C4'-P energy: -28.617 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -35.209 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -36.947 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: 5, replica: 3 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -439.300504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.300504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.208852 (E_RNA) where: Base-Base interactions energy: -306.585 where: short stacking energy: -131.433 Base-Backbone interact. energy: -0.159 local terms energy: -133.464771 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -34.495 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -415.818532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.818532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.902420 (E_RNA) where: Base-Base interactions energy: -267.901 where: short stacking energy: -130.722 Base-Backbone interact. energy: -0.484 local terms energy: -147.516661 where: bonds (distance) C4'-P energy: -29.450 bonds (distance) P-C4' energy: -31.423 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -37.265 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: 8 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -360.179144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.179144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.251689 (E_RNA) where: Base-Base interactions energy: -236.130 where: short stacking energy: -107.475 Base-Backbone interact. energy: -0.172 local terms energy: -124.950042 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -25.636 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -347.083639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.083639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.232560 (E_RNA) where: Base-Base interactions energy: -219.903 where: short stacking energy: -88.126 Base-Backbone interact. energy: -0.026 local terms energy: -127.303254 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -22.862 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: 255 Temperature: 1.300000 Total energy: -293.683148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.683148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.260559 (E_RNA) where: Base-Base interactions energy: -189.135 where: short stacking energy: -92.826 Base-Backbone interact. energy: 1.866 local terms energy: -106.991773 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -23.107 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -16.860 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -308.247259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.247259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.818867 (E_RNA) where: Base-Base interactions energy: -186.160 where: short stacking energy: -89.498 Base-Backbone interact. energy: -0.195 local terms energy: -122.463444 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -28.623 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -504.926614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.926614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.058458 (E_RNA) where: Base-Base interactions energy: -353.987 where: short stacking energy: -140.645 Base-Backbone interact. energy: -0.105 local terms energy: -150.966574 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -32.570 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -40.990 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -472.949496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.949496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.807420 (E_RNA) where: Base-Base interactions energy: -319.848 where: short stacking energy: -128.195 Base-Backbone interact. energy: -0.250 local terms energy: -153.709427 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -38.354 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -454.698526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.698526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.972472 (E_RNA) where: Base-Base interactions energy: -310.852 where: short stacking energy: -138.555 Base-Backbone interact. energy: -0.071 local terms energy: -144.049484 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -32.067 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -42.491 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: 10 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -448.350229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.350229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.413922 (E_RNA) where: Base-Base interactions energy: -302.925 where: short stacking energy: -125.841 Base-Backbone interact. energy: -0.372 local terms energy: -145.116377 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -35.405 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -38.720 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -426.794121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.794121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.116603 (E_RNA) where: Base-Base interactions energy: -283.606 where: short stacking energy: -114.242 Base-Backbone interact. energy: -0.967 local terms energy: -142.543484 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -33.755 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -386.369378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.369378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.619749 (E_RNA) where: Base-Base interactions energy: -268.517 where: short stacking energy: -109.541 Base-Backbone interact. energy: -0.807 local terms energy: -117.294973 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -25.171 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -366.613097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.613097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.320748 (E_RNA) where: Base-Base interactions energy: -232.075 where: short stacking energy: -106.200 Base-Backbone interact. energy: -0.373 local terms energy: -134.872803 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -28.694 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -327.762944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.762944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.928345 (E_RNA) where: Base-Base interactions energy: -211.087 where: short stacking energy: -93.334 Base-Backbone interact. energy: 0.718 local terms energy: -117.559131 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -20.691 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -24.274 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: 4 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -310.647473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.647473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.880436 (E_RNA) where: Base-Base interactions energy: -196.971 where: short stacking energy: -89.665 Base-Backbone interact. energy: -0.875 local terms energy: -113.034463 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -21.388 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -16.240 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -279.649684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.649684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.074007 (E_RNA) where: Base-Base interactions energy: -180.710 where: short stacking energy: -77.660 Base-Backbone interact. energy: -0.357 local terms energy: -99.007359 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -21.022 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -13.816 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: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -515.845007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.845007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.720383 (E_RNA) where: Base-Base interactions energy: -350.887 where: short stacking energy: -150.993 Base-Backbone interact. energy: -0.826 local terms energy: -165.007529 where: bonds (distance) C4'-P energy: -34.788 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -46.284 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -478.714076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.714076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.854654 (E_RNA) where: Base-Base interactions energy: -318.121 where: short stacking energy: -150.771 Base-Backbone interact. energy: -1.465 local terms energy: -159.268851 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -27.694 tors. eta vs tors. theta energy: -47.519 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -452.834681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.834681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.207598 (E_RNA) where: Base-Base interactions energy: -304.300 where: short stacking energy: -129.886 Base-Backbone interact. energy: -0.351 local terms energy: -148.556933 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -37.469 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -440.763061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.763061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.090136 (E_RNA) where: Base-Base interactions energy: -304.704 where: short stacking energy: -125.774 Base-Backbone interact. energy: -0.279 local terms energy: -136.106519 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -33.130 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: 5, replica: 6 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -438.598182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.598182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.087969 (E_RNA) where: Base-Base interactions energy: -292.948 where: short stacking energy: -130.402 Base-Backbone interact. energy: -0.037 local terms energy: -146.103602 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -31.886 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -40.402 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: 3 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -431.861236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.861236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.535024 (E_RNA) where: Base-Base interactions energy: -316.697 where: short stacking energy: -126.451 Base-Backbone interact. energy: 1.388 local terms energy: -117.226056 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -28.618 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: 7 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -352.197372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.197372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.323676 (E_RNA) where: Base-Base interactions energy: -236.506 where: short stacking energy: -97.241 Base-Backbone interact. energy: -0.267 local terms energy: -115.550429 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -18.796 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -23.925 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: 8 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -351.887253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.887253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.399762 (E_RNA) where: Base-Base interactions energy: -241.628 where: short stacking energy: -96.591 Base-Backbone interact. energy: -1.279 local terms energy: -109.492776 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -22.008 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -25.655 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -294.891186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.891186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.149891 (E_RNA) where: Base-Base interactions energy: -185.056 where: short stacking energy: -90.702 Base-Backbone interact. energy: -0.272 local terms energy: -109.822106 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -13.455 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -21.321 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -289.691415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.691415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.020415 (E_RNA) where: Base-Base interactions energy: -171.415 where: short stacking energy: -75.103 Base-Backbone interact. energy: -0.663 local terms energy: -117.942695 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -13.657 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -513.952452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.952452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.613895 (E_RNA) where: Base-Base interactions energy: -349.845 where: short stacking energy: -136.621 Base-Backbone interact. energy: -1.633 local terms energy: -163.135945 where: bonds (distance) C4'-P energy: -30.752 bonds (distance) P-C4' energy: -34.710 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -42.337 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -471.994846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.994846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.204821 (E_RNA) where: Base-Base interactions energy: -320.813 where: short stacking energy: -136.776 Base-Backbone interact. energy: -0.511 local terms energy: -150.881181 where: bonds (distance) C4'-P energy: -30.186 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -39.321 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: 10 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -456.457520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.457520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.643415 (E_RNA) where: Base-Base interactions energy: -293.121 where: short stacking energy: -126.366 Base-Backbone interact. energy: -0.192 local terms energy: -163.330605 where: bonds (distance) C4'-P energy: -33.367 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -38.689 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -40.941 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -447.551244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.551244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.761821 (E_RNA) where: Base-Base interactions energy: -300.479 where: short stacking energy: -142.585 Base-Backbone interact. energy: -0.200 local terms energy: -147.083220 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -31.957 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -43.526 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: 258 Temperature: 1.100000 Total energy: -425.991737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.991737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.015958 (E_RNA) where: Base-Base interactions energy: -289.199 where: short stacking energy: -133.764 Base-Backbone interact. energy: 0.406 local terms energy: -137.222872 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -22.795 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -41.947 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: 6 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -415.323988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.323988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.640954 (E_RNA) where: Base-Base interactions energy: -285.905 where: short stacking energy: -118.384 Base-Backbone interact. energy: -0.681 local terms energy: -129.054995 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -38.525 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -387.801964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.801964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.999322 (E_RNA) where: Base-Base interactions energy: -257.058 where: short stacking energy: -114.742 Base-Backbone interact. energy: 2.495 local terms energy: -133.435819 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -34.672 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: 8 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -322.517147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.517147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.599628 (E_RNA) where: Base-Base interactions energy: -201.995 where: short stacking energy: -86.206 Base-Backbone interact. energy: -0.833 local terms energy: -119.771321 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -17.901 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: 2 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -306.623832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.623832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.737490 (E_RNA) where: Base-Base interactions energy: -193.888 where: short stacking energy: -99.774 Base-Backbone interact. energy: -0.375 local terms energy: -112.474214 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -21.527 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -20.477 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: 4 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -294.715370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.715370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.555523 (E_RNA) where: Base-Base interactions energy: -185.815 where: short stacking energy: -81.469 Base-Backbone interact. energy: 0.729 local terms energy: -110.470062 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -25.460 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -526.574969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.574969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.874696 (E_RNA) where: Base-Base interactions energy: -362.873 where: short stacking energy: -150.849 Base-Backbone interact. energy: -0.074 local terms energy: -163.928573 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -45.307 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -483.246931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.246931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.579950 (E_RNA) where: Base-Base interactions energy: -320.755 where: short stacking energy: -145.236 Base-Backbone interact. energy: -0.767 local terms energy: -162.057191 where: bonds (distance) C4'-P energy: -30.573 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -44.633 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: 259 Temperature: 1.000000 Total energy: -457.024608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.024608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.442635 (E_RNA) where: Base-Base interactions energy: -301.760 where: short stacking energy: -137.941 Base-Backbone interact. energy: 0.443 local terms energy: -156.125856 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -37.833 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -37.897 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: 4, replica: 3 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -435.278411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.278411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.318258 (E_RNA) where: Base-Base interactions energy: -295.362 where: short stacking energy: -133.258 Base-Backbone interact. energy: 0.041 local terms energy: -139.996903 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -31.317 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -36.701 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -442.796429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.796429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.218124 (E_RNA) where: Base-Base interactions energy: -298.042 where: short stacking energy: -124.101 Base-Backbone interact. energy: 1.191 local terms energy: -146.367017 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -32.218 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -31.751 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -425.533525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.533525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.176730 (E_RNA) where: Base-Base interactions energy: -290.376 where: short stacking energy: -111.705 Base-Backbone interact. energy: -0.144 local terms energy: -135.657248 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -31.905 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -347.972002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.972002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.070124 (E_RNA) where: Base-Base interactions energy: -228.360 where: short stacking energy: -111.630 Base-Backbone interact. energy: 2.518 local terms energy: -122.228040 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -22.413 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: 8 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -331.017611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.017611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.267275 (E_RNA) where: Base-Base interactions energy: -222.217 where: short stacking energy: -102.337 Base-Backbone interact. energy: 0.257 local terms energy: -109.307789 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -22.396 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: 2 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -305.211987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.211987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.749599 (E_RNA) where: Base-Base interactions energy: -197.307 where: short stacking energy: -75.892 Base-Backbone interact. energy: 0.624 local terms energy: -109.066189 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -15.422 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: 4 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -297.506205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.506205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.161384 (E_RNA) where: Base-Base interactions energy: -188.073 where: short stacking energy: -81.715 Base-Backbone interact. energy: -0.727 local terms energy: -109.361239 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -21.000 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -17.082 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -514.663692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.663692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.547918 (E_RNA) where: Base-Base interactions energy: -360.975 where: short stacking energy: -146.719 Base-Backbone interact. energy: -0.535 local terms energy: -154.038542 where: bonds (distance) C4'-P energy: -32.906 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -35.133 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -44.952 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: 2, replica: 1 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -470.966588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.966588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.094022 (E_RNA) where: Base-Base interactions energy: -308.302 where: short stacking energy: -134.082 Base-Backbone interact. energy: -0.282 local terms energy: -162.510687 where: bonds (distance) C4'-P energy: -33.279 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -45.117 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: 10 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -466.480905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.480905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.024696 (E_RNA) where: Base-Base interactions energy: -307.617 where: short stacking energy: -139.951 Base-Backbone interact. energy: 0.431 local terms energy: -159.838651 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -47.009 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: 3 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -440.911630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.911630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.366169 (E_RNA) where: Base-Base interactions energy: -302.109 where: short stacking energy: -131.729 Base-Backbone interact. energy: -0.151 local terms energy: -139.106407 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -41.869 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -441.484692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.484692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.823021 (E_RNA) where: Base-Base interactions energy: -294.835 where: short stacking energy: -126.281 Base-Backbone interact. energy: -0.037 local terms energy: -146.950259 where: bonds (distance) C4'-P energy: -32.772 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -34.317 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: 260 Temperature: 1.150000 Total energy: -435.164369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.164369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.625081 (E_RNA) where: Base-Base interactions energy: -295.615 where: short stacking energy: -135.573 Base-Backbone interact. energy: -0.604 local terms energy: -139.405954 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -38.681 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -349.407732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.407732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.596486 (E_RNA) where: Base-Base interactions energy: -235.292 where: short stacking energy: -102.236 Base-Backbone interact. energy: 0.102 local terms energy: -114.405835 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -15.773 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -29.336 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -344.434195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.434195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.619245 (E_RNA) where: Base-Base interactions energy: -222.321 where: short stacking energy: -99.075 Base-Backbone interact. energy: -0.286 local terms energy: -122.011754 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -32.445 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -27.906 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: 9, replica: 2 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -319.849203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.849203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.099912 (E_RNA) where: Base-Base interactions energy: -200.789 where: short stacking energy: -80.068 Base-Backbone interact. energy: -1.191 local terms energy: -118.119951 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -16.480 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -25.425 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: 4 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -332.141648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.141648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.310719 (E_RNA) where: Base-Base interactions energy: -210.611 where: short stacking energy: -100.126 Base-Backbone interact. energy: -0.287 local terms energy: -121.412908 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -33.788 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -22.078 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: 1, replica: 5 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -510.966852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.966852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.089752 (E_RNA) where: Base-Base interactions energy: -363.253 where: short stacking energy: -149.511 Base-Backbone interact. energy: -0.084 local terms energy: -147.752677 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -31.125 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -41.778 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -482.751101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.751101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.080068 (E_RNA) where: Base-Base interactions energy: -326.816 where: short stacking energy: -139.853 Base-Backbone interact. energy: -0.015 local terms energy: -156.249410 where: bonds (distance) C4'-P energy: -32.383 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -45.591 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -457.460923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.460923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.795156 (E_RNA) where: Base-Base interactions energy: -304.631 where: short stacking energy: -132.870 Base-Backbone interact. energy: -0.123 local terms energy: -153.040620 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -42.284 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: 3 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -447.876691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.876691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.045322 (E_RNA) where: Base-Base interactions energy: -292.218 where: short stacking energy: -134.038 Base-Backbone interact. energy: -0.134 local terms energy: -155.692407 where: bonds (distance) C4'-P energy: -33.310 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -39.506 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -445.969489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.969489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.223367 (E_RNA) where: Base-Base interactions energy: -299.793 where: short stacking energy: -133.644 Base-Backbone interact. energy: -0.759 local terms energy: -145.670975 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -40.917 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -457.427232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.427232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.679826 (E_RNA) where: Base-Base interactions energy: -310.438 where: short stacking energy: -137.043 Base-Backbone interact. energy: -0.976 local terms energy: -146.265560 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -44.880 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -352.082460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.082460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.253569 (E_RNA) where: Base-Base interactions energy: -227.065 where: short stacking energy: -95.640 Base-Backbone interact. energy: -1.007 local terms energy: -124.181578 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -33.697 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -22.530 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: 8 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -342.836803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.836803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.133454 (E_RNA) where: Base-Base interactions energy: -226.706 where: short stacking energy: -102.618 Base-Backbone interact. energy: -1.136 local terms energy: -115.291273 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -25.508 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: 261 Temperature: 1.300000 Total energy: -295.936562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.936562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.970416 (E_RNA) where: Base-Base interactions energy: -191.281 where: short stacking energy: -80.537 Base-Backbone interact. energy: -0.974 local terms energy: -103.715619 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -13.253 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: 4 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -300.604139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.604139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.683287 (E_RNA) where: Base-Base interactions energy: -201.739 where: short stacking energy: -84.138 Base-Backbone interact. energy: -0.815 local terms energy: -98.129459 where: bonds (distance) C4'-P energy: -15.576 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -22.524 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -20.707 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: 5 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -505.105462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.105462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.136457 (E_RNA) where: Base-Base interactions energy: -344.851 where: short stacking energy: -144.797 Base-Backbone interact. energy: 0.318 local terms energy: -160.603989 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -32.724 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -41.392 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -474.441349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.441349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.816984 (E_RNA) where: Base-Base interactions energy: -318.797 where: short stacking energy: -135.710 Base-Backbone interact. energy: 0.480 local terms energy: -156.499624 where: bonds (distance) C4'-P energy: -33.016 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -43.978 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -466.427142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.427142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.573320 (E_RNA) where: Base-Base interactions energy: -309.550 where: short stacking energy: -144.357 Base-Backbone interact. energy: -0.192 local terms energy: -156.831628 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -35.580 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -45.503 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -440.980880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.980880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.119063 (E_RNA) where: Base-Base interactions energy: -292.977 where: short stacking energy: -131.325 Base-Backbone interact. energy: -0.219 local terms energy: -147.922981 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -40.384 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: 9 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -449.149694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.149694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.639550 (E_RNA) where: Base-Base interactions energy: -300.740 where: short stacking energy: -122.809 Base-Backbone interact. energy: -0.491 local terms energy: -148.407989 where: bonds (distance) C4'-P energy: -31.675 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -35.866 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: 6 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -435.941436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.941436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.444624 (E_RNA) where: Base-Base interactions energy: -305.484 where: short stacking energy: -120.977 Base-Backbone interact. energy: -0.711 local terms energy: -130.249019 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -34.523 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -345.732026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.732026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.101001 (E_RNA) where: Base-Base interactions energy: -218.602 where: short stacking energy: -89.987 Base-Backbone interact. energy: -0.504 local terms energy: -126.994957 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -36.148 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -21.368 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: 8 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -329.274058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.274058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.374274 (E_RNA) where: Base-Base interactions energy: -210.028 where: short stacking energy: -92.405 Base-Backbone interact. energy: -0.222 local terms energy: -119.124039 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -22.904 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: 9, replica: 2 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -306.587597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.587597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.812568 (E_RNA) where: Base-Base interactions energy: -200.461 where: short stacking energy: -79.185 Base-Backbone interact. energy: 1.403 local terms energy: -107.754203 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -16.615 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -318.284315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.284315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.458284 (E_RNA) where: Base-Base interactions energy: -213.670 where: short stacking energy: -95.316 Base-Backbone interact. energy: -0.557 local terms energy: -104.232055 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -19.514 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -17.635 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: 5 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -509.764015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.764015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.449700 (E_RNA) where: Base-Base interactions energy: -367.293 where: short stacking energy: -152.273 Base-Backbone interact. energy: 0.017 local terms energy: -143.173431 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -38.594 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: 2, replica: 10 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -467.141156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.141156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.619185 (E_RNA) where: Base-Base interactions energy: -308.176 where: short stacking energy: -143.991 Base-Backbone interact. energy: -0.225 local terms energy: -159.218508 where: bonds (distance) C4'-P energy: -30.107 bonds (distance) P-C4' energy: -32.611 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -43.699 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: 3, replica: 3 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -465.667092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.667092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.857051 (E_RNA) where: Base-Base interactions energy: -305.837 where: short stacking energy: -149.361 Base-Backbone interact. energy: -0.115 local terms energy: -159.904738 where: bonds (distance) C4'-P energy: -30.281 bonds (distance) P-C4' energy: -32.775 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -43.963 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -461.567147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.567147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.739246 (E_RNA) where: Base-Base interactions energy: -312.330 where: short stacking energy: -148.078 Base-Backbone interact. energy: -0.008 local terms energy: -149.400599 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -44.555 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: 263 Temperature: 1.100000 Total energy: -421.416025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.416025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.936481 (E_RNA) where: Base-Base interactions energy: -282.821 where: short stacking energy: -119.755 Base-Backbone interact. energy: -0.142 local terms energy: -138.973404 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -23.881 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -33.364 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: 6, replica: 6 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -430.291447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.291447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.717570 (E_RNA) where: Base-Base interactions energy: -294.170 where: short stacking energy: -123.630 Base-Backbone interact. energy: 0.670 local terms energy: -137.217655 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -37.294 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: 7 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -389.244063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.244063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.276669 (E_RNA) where: Base-Base interactions energy: -268.045 where: short stacking energy: -110.956 Base-Backbone interact. energy: -0.129 local terms energy: -121.103041 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -27.758 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: 8 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -321.685534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.685534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.738167 (E_RNA) where: Base-Base interactions energy: -201.901 where: short stacking energy: -80.188 Base-Backbone interact. energy: -0.795 local terms energy: -119.042688 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -21.026 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: 2 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -321.395780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.395780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.850718 (E_RNA) where: Base-Base interactions energy: -208.200 where: short stacking energy: -98.206 Base-Backbone interact. energy: -0.420 local terms energy: -113.230945 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -22.833 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -21.084 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -312.207772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.207772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.395853 (E_RNA) where: Base-Base interactions energy: -200.775 where: short stacking energy: -95.805 Base-Backbone interact. energy: -0.567 local terms energy: -111.054590 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -21.482 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -500.193938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.193938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.498256 (E_RNA) where: Base-Base interactions energy: -350.946 where: short stacking energy: -146.478 Base-Backbone interact. energy: -0.452 local terms energy: -149.100553 where: bonds (distance) C4'-P energy: -30.861 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -38.936 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -474.901891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.901891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.070693 (E_RNA) where: Base-Base interactions energy: -319.168 where: short stacking energy: -141.453 Base-Backbone interact. energy: -0.682 local terms energy: -155.220899 where: bonds (distance) C4'-P energy: -30.584 bonds (distance) P-C4' energy: -34.302 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -39.147 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: 9 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -453.532136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.532136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.784792 (E_RNA) where: Base-Base interactions energy: -296.999 where: short stacking energy: -128.809 Base-Backbone interact. energy: -0.044 local terms energy: -156.741819 where: bonds (distance) C4'-P energy: -32.747 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -45.636 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: 3 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -449.424830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.424830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.874520 (E_RNA) where: Base-Base interactions energy: -294.655 where: short stacking energy: -132.263 Base-Backbone interact. energy: -0.878 local terms energy: -154.341898 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -35.863 flat angles C4'-P-C4' energy: -35.486 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -38.146 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -434.279872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.279872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.826281 (E_RNA) where: Base-Base interactions energy: -295.745 where: short stacking energy: -117.162 Base-Backbone interact. energy: -0.368 local terms energy: -138.713352 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -32.874 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -450.850255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.850255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.311528 (E_RNA) where: Base-Base interactions energy: -298.355 where: short stacking energy: -131.923 Base-Backbone interact. energy: -0.635 local terms energy: -152.321672 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -42.687 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -354.463407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.463407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.072176 (E_RNA) where: Base-Base interactions energy: -216.491 where: short stacking energy: -97.182 Base-Backbone interact. energy: -0.549 local terms energy: -138.032001 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -27.858 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: 7 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -315.624628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.624628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.749436 (E_RNA) where: Base-Base interactions energy: -198.725 where: short stacking energy: -87.190 Base-Backbone interact. energy: -0.033 local terms energy: -116.991261 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -24.616 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -328.775611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.775611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.889212 (E_RNA) where: Base-Base interactions energy: -210.427 where: short stacking energy: -88.135 Base-Backbone interact. energy: -0.244 local terms energy: -118.218126 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -13.143 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -26.114 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: 264 Temperature: 1.350000 Total energy: -300.736276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.736276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.930358 (E_RNA) where: Base-Base interactions energy: -184.610 where: short stacking energy: -90.167 Base-Backbone interact. energy: -1.686 local terms energy: -114.634555 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -15.571 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -509.363656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.363656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.463371 (E_RNA) where: Base-Base interactions energy: -356.228 where: short stacking energy: -146.355 Base-Backbone interact. energy: -0.313 local terms energy: -152.922285 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -35.469 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -42.310 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: 10 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -484.064334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.064334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.548423 (E_RNA) where: Base-Base interactions energy: -337.320 where: short stacking energy: -145.634 Base-Backbone interact. energy: -0.229 local terms energy: -147.000016 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -37.721 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -462.809645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.809645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.927227 (E_RNA) where: Base-Base interactions energy: -312.059 where: short stacking energy: -138.880 Base-Backbone interact. energy: -0.221 local terms energy: -150.647600 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -33.624 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -42.186 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -439.884808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.884808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.950255 (E_RNA) where: Base-Base interactions energy: -290.143 where: short stacking energy: -132.443 Base-Backbone interact. energy: -0.180 local terms energy: -149.627094 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -40.998 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -435.682604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.682604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.991269 (E_RNA) where: Base-Base interactions energy: -291.591 where: short stacking energy: -121.943 Base-Backbone interact. energy: -0.022 local terms energy: -144.377989 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -39.601 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: 8 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -371.040061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.040061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.281886 (E_RNA) where: Base-Base interactions energy: -246.574 where: short stacking energy: -113.435 Base-Backbone interact. energy: -0.174 local terms energy: -124.533445 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -23.665 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: 6 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -412.211801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.211801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.357436 (E_RNA) where: Base-Base interactions energy: -279.310 where: short stacking energy: -120.129 Base-Backbone interact. energy: 1.231 local terms energy: -134.278484 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -32.463 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: 7 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -304.632385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.632385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.664585 (E_RNA) where: Base-Base interactions energy: -195.060 where: short stacking energy: -76.832 Base-Backbone interact. energy: 1.583 local terms energy: -111.187911 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -18.349 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: 4 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -309.445838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.445838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.535001 (E_RNA) where: Base-Base interactions energy: -205.963 where: short stacking energy: -84.675 Base-Backbone interact. energy: -1.289 local terms energy: -102.282588 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -16.415 flat angles P-C4'-P energy: -7.995 tors. eta vs tors. theta energy: -22.688 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: 2 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -298.638520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.638520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.361551 (E_RNA) where: Base-Base interactions energy: -185.773 where: short stacking energy: -79.749 Base-Backbone interact. energy: -0.858 local terms energy: -112.730768 where: bonds (distance) C4'-P energy: -30.905 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -23.852 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: 1, replica: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -512.989127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.989127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.258407 (E_RNA) where: Base-Base interactions energy: -364.064 where: short stacking energy: -146.158 Base-Backbone interact. energy: -0.252 local terms energy: -148.942474 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -41.127 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -478.696515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.696515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.818669 (E_RNA) where: Base-Base interactions energy: -323.756 where: short stacking energy: -133.764 Base-Backbone interact. energy: -0.825 local terms energy: -154.237790 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -41.520 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -456.906539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.906539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.426746 (E_RNA) where: Base-Base interactions energy: -305.089 where: short stacking energy: -117.611 Base-Backbone interact. energy: -0.328 local terms energy: -152.009360 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -38.606 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: 4, replica: 3 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -432.071092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.071092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.071092 (E_RNA) where: Base-Base interactions energy: -294.234 where: short stacking energy: -126.382 Base-Backbone interact. energy: 2.114 local terms energy: -139.950976 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -34.850 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -438.415323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.415323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.278902 (E_RNA) where: Base-Base interactions energy: -297.049 where: short stacking energy: -130.680 Base-Backbone interact. energy: -0.868 local terms energy: -141.362456 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -40.322 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -393.926599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.926599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.984007 (E_RNA) where: Base-Base interactions energy: -249.158 where: short stacking energy: -110.691 Base-Backbone interact. energy: 0.582 local terms energy: -145.408056 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -31.684 flat angles C4'-P-C4' energy: -35.495 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -28.937 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: 266 Temperature: 1.200000 Total energy: -411.735796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.735796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.294312 (E_RNA) where: Base-Base interactions energy: -272.216 where: short stacking energy: -117.139 Base-Backbone interact. energy: -0.046 local terms energy: -140.032708 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -34.650 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: 8, replica: 7 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -313.179577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.179577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.308040 (E_RNA) where: Base-Base interactions energy: -199.678 where: short stacking energy: -95.472 Base-Backbone interact. energy: -0.468 local terms energy: -113.161956 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -24.822 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -308.921223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.921223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.563470 (E_RNA) where: Base-Base interactions energy: -202.794 where: short stacking energy: -92.371 Base-Backbone interact. energy: -0.851 local terms energy: -105.918425 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -10.069 tors. eta vs tors. theta energy: -21.258 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -288.166923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.166923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.468436 (E_RNA) where: Base-Base interactions energy: -188.515 where: short stacking energy: -83.295 Base-Backbone interact. energy: -0.692 local terms energy: -99.261629 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -14.581 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -517.604255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.604255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.927505 (E_RNA) where: Base-Base interactions energy: -361.112 where: short stacking energy: -143.978 Base-Backbone interact. energy: -0.401 local terms energy: -156.414303 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -39.462 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -462.906402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.906402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.041335 (E_RNA) where: Base-Base interactions energy: -310.312 where: short stacking energy: -141.771 Base-Backbone interact. energy: 2.560 local terms energy: -155.288671 where: bonds (distance) C4'-P energy: -31.426 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -43.823 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: 267 Temperature: 1.000000 Total energy: -468.980321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.980321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.380036 (E_RNA) where: Base-Base interactions energy: -315.238 where: short stacking energy: -134.597 Base-Backbone interact. energy: 0.028 local terms energy: -154.170341 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -33.464 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -36.358 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -421.249269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.249269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.401556 (E_RNA) where: Base-Base interactions energy: -285.659 where: short stacking energy: -124.094 Base-Backbone interact. energy: -0.049 local terms energy: -135.693516 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -34.717 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -446.289691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.289691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.487139 (E_RNA) where: Base-Base interactions energy: -293.264 where: short stacking energy: -129.002 Base-Backbone interact. energy: -0.693 local terms energy: -152.529591 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -40.220 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -394.249424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.249424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.340250 (E_RNA) where: Base-Base interactions energy: -253.532 where: short stacking energy: -123.130 Base-Backbone interact. energy: -0.050 local terms energy: -140.758155 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -38.301 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: 267 Temperature: 1.200000 Total energy: -372.599141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.599141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.162422 (E_RNA) where: Base-Base interactions energy: -238.613 where: short stacking energy: -107.935 Base-Backbone interact. energy: -1.072 local terms energy: -133.477920 where: bonds (distance) C4'-P energy: -29.321 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -33.168 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -344.866493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.866493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.933355 (E_RNA) where: Base-Base interactions energy: -214.892 where: short stacking energy: -89.847 Base-Backbone interact. energy: 0.416 local terms energy: -130.457686 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -24.823 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -300.598270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.598270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.803270 (E_RNA) where: Base-Base interactions energy: -197.313 where: short stacking energy: -85.852 Base-Backbone interact. energy: -0.686 local terms energy: -102.804102 where: bonds (distance) C4'-P energy: -15.888 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -19.350 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: 2 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -316.132418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.132418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.364588 (E_RNA) where: Base-Base interactions energy: -201.278 where: short stacking energy: -94.751 Base-Backbone interact. energy: -0.370 local terms energy: -114.716926 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -18.833 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: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -498.213346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.213346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.496822 (E_RNA) where: Base-Base interactions energy: -340.498 where: short stacking energy: -150.043 Base-Backbone interact. energy: -0.090 local terms energy: -157.908189 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -33.704 flat angles C4'-P-C4' energy: -35.382 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -38.517 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -478.088781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.088781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.503356 (E_RNA) where: Base-Base interactions energy: -319.010 where: short stacking energy: -143.043 Base-Backbone interact. energy: -0.625 local terms energy: -158.868033 where: bonds (distance) C4'-P energy: -34.690 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -47.316 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -467.187875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.187875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.662633 (E_RNA) where: Base-Base interactions energy: -314.648 where: short stacking energy: -130.265 Base-Backbone interact. energy: -0.029 local terms energy: -152.985809 where: bonds (distance) C4'-P energy: -32.160 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -38.161 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -450.041820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.041820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.579762 (E_RNA) where: Base-Base interactions energy: -306.475 where: short stacking energy: -127.714 Base-Backbone interact. energy: -0.079 local terms energy: -144.025342 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -32.474 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: 5, replica: 3 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -445.269343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.269343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.428822 (E_RNA) where: Base-Base interactions energy: -300.606 where: short stacking energy: -130.070 Base-Backbone interact. energy: -0.391 local terms energy: -144.431742 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -42.810 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -383.415604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.415604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.719935 (E_RNA) where: Base-Base interactions energy: -247.853 where: short stacking energy: -119.711 Base-Backbone interact. energy: -0.212 local terms energy: -135.654817 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -31.740 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: 6 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -390.433815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.433815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.128513 (E_RNA) where: Base-Base interactions energy: -246.704 where: short stacking energy: -112.398 Base-Backbone interact. energy: -0.016 local terms energy: -144.408324 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -33.627 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -37.940 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -315.171507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.171507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.250248 (E_RNA) where: Base-Base interactions energy: -215.572 where: short stacking energy: -83.418 Base-Backbone interact. energy: -0.442 local terms energy: -99.236021 where: bonds (distance) C4'-P energy: -13.248 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -18.605 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: 7 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -317.819941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.819941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.010902 (E_RNA) where: Base-Base interactions energy: -207.528 where: short stacking energy: -95.200 Base-Backbone interact. energy: -0.862 local terms energy: -109.620420 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -16.620 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -28.702 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: 2 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -293.435414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.435414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.824203 (E_RNA) where: Base-Base interactions energy: -179.106 where: short stacking energy: -89.503 Base-Backbone interact. energy: 0.358 local terms energy: -115.075990 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -31.212 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -12.410 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -515.905944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.905944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.154663 (E_RNA) where: Base-Base interactions energy: -364.344 where: short stacking energy: -147.280 Base-Backbone interact. energy: -0.035 local terms energy: -151.775178 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -40.240 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -464.619745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.619745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.698882 (E_RNA) where: Base-Base interactions energy: -315.179 where: short stacking energy: -131.135 Base-Backbone interact. energy: -0.067 local terms energy: -149.452968 where: bonds (distance) C4'-P energy: -31.836 bonds (distance) P-C4' energy: -34.690 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -33.835 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -480.880438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.880438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.168324 (E_RNA) where: Base-Base interactions energy: -337.223 where: short stacking energy: -128.632 Base-Backbone interact. energy: -0.459 local terms energy: -143.487057 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -34.697 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -464.727431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.727431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.183117 (E_RNA) where: Base-Base interactions energy: -316.124 where: short stacking energy: -131.884 Base-Backbone interact. energy: -1.013 local terms energy: -148.046833 where: bonds (distance) C4'-P energy: -32.292 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -32.369 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -444.811363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.811363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.161529 (E_RNA) where: Base-Base interactions energy: -302.646 where: short stacking energy: -136.305 Base-Backbone interact. energy: -0.011 local terms energy: -142.503995 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -36.220 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -35.622 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -396.709660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.709660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.870624 (E_RNA) where: Base-Base interactions energy: -265.323 where: short stacking energy: -121.250 Base-Backbone interact. energy: -0.336 local terms energy: -131.211808 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -37.827 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: 8 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -356.607628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.607628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.871237 (E_RNA) where: Base-Base interactions energy: -228.604 where: short stacking energy: -102.370 Base-Backbone interact. energy: -0.240 local terms energy: -128.027224 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -32.891 flat angles C4'-P-C4' energy: -24.739 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -26.014 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -323.477883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.477883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.674402 (E_RNA) where: Base-Base interactions energy: -202.007 where: short stacking energy: -103.744 Base-Backbone interact. energy: -0.171 local terms energy: -121.495957 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -22.360 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -331.621551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.621551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.966539 (E_RNA) where: Base-Base interactions energy: -205.535 where: short stacking energy: -98.223 Base-Backbone interact. energy: -0.428 local terms energy: -126.003081 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -27.382 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -287.090522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.090522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.214422 (E_RNA) where: Base-Base interactions energy: -189.479 where: short stacking energy: -62.094 Base-Backbone interact. energy: 6.129 local terms energy: -103.864568 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -14.524 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: 1, replica: 5 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -518.939729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.939729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.277192 (E_RNA) where: Base-Base interactions energy: -368.731 where: short stacking energy: -154.331 Base-Backbone interact. energy: 0.347 local terms energy: -150.892916 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -35.701 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -37.271 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -493.629023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.629023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.917796 (E_RNA) where: Base-Base interactions energy: -336.475 where: short stacking energy: -143.627 Base-Backbone interact. energy: -0.729 local terms energy: -156.713509 where: bonds (distance) C4'-P energy: -28.563 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -45.593 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: 1 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -458.044960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.044960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.418106 (E_RNA) where: Base-Base interactions energy: -320.679 where: short stacking energy: -127.690 Base-Backbone interact. energy: -0.279 local terms energy: -137.459808 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -33.972 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -444.678489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.678489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.805223 (E_RNA) where: Base-Base interactions energy: -299.762 where: short stacking energy: -128.615 Base-Backbone interact. energy: -0.274 local terms energy: -144.769138 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -31.547 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -40.596 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -387.393060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.393060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.567586 (E_RNA) where: Base-Base interactions energy: -247.133 where: short stacking energy: -123.778 Base-Backbone interact. energy: -0.444 local terms energy: -139.990422 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -37.145 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -400.180248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.180248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.316345 (E_RNA) where: Base-Base interactions energy: -270.476 where: short stacking energy: -122.217 Base-Backbone interact. energy: -0.234 local terms energy: -129.605756 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -33.894 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: 4 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -328.683775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.683775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.184986 (E_RNA) where: Base-Base interactions energy: -195.856 where: short stacking energy: -81.586 Base-Backbone interact. energy: -0.375 local terms energy: -132.954609 where: bonds (distance) C4'-P energy: -30.580 bonds (distance) P-C4' energy: -31.525 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -22.663 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: 8 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -312.531108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.531108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.019809 (E_RNA) where: Base-Base interactions energy: -196.361 where: short stacking energy: -80.328 Base-Backbone interact. energy: 0.012 local terms energy: -116.670308 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -32.908 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -13.400 tors. eta vs tors. theta energy: -17.157 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -320.770866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.770866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.844544 (E_RNA) where: Base-Base interactions energy: -225.507 where: short stacking energy: -84.472 Base-Backbone interact. energy: -0.382 local terms energy: -94.955891 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -13.042 tors. eta vs tors. theta energy: -14.661 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: 7 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -296.877724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.877724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.357235 (E_RNA) where: Base-Base interactions energy: -185.506 where: short stacking energy: -77.115 Base-Backbone interact. energy: -0.379 local terms energy: -111.472397 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -20.618 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -504.467778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.467778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.544085 (E_RNA) where: Base-Base interactions energy: -349.878 where: short stacking energy: -137.975 Base-Backbone interact. energy: -0.127 local terms energy: -154.538203 where: bonds (distance) C4'-P energy: -33.409 bonds (distance) P-C4' energy: -32.434 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -38.694 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -482.634360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.634360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.265103 (E_RNA) where: Base-Base interactions energy: -329.795 where: short stacking energy: -144.759 Base-Backbone interact. energy: -0.649 local terms energy: -152.820349 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -34.415 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -46.462 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -486.464693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.464693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.959621 (E_RNA) where: Base-Base interactions energy: -335.583 where: short stacking energy: -139.348 Base-Backbone interact. energy: -0.194 local terms energy: -151.183043 where: bonds (distance) C4'-P energy: -29.814 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -35.998 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -40.918 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -452.868117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.868117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.031354 (E_RNA) where: Base-Base interactions energy: -310.468 where: short stacking energy: -135.050 Base-Backbone interact. energy: -0.235 local terms energy: -142.328190 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -36.034 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -36.362 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: 6 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -402.774275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.774275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.469984 (E_RNA) where: Base-Base interactions energy: -264.260 where: short stacking energy: -133.023 Base-Backbone interact. energy: 1.256 local terms energy: -140.466145 where: bonds (distance) C4'-P energy: -31.688 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -37.136 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: 6, replica: 9 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -412.336457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.336457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.833746 (E_RNA) where: Base-Base interactions energy: -293.588 where: short stacking energy: -123.373 Base-Backbone interact. energy: -0.461 local terms energy: -118.785512 where: bonds (distance) C4'-P energy: -15.118 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -34.737 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: 7, replica: 4 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -343.760446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.760446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.910789 (E_RNA) where: Base-Base interactions energy: -210.329 where: short stacking energy: -101.855 Base-Backbone interact. energy: -0.070 local terms energy: -133.511856 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -34.521 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -28.143 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -357.272360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.272360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.406732 (E_RNA) where: Base-Base interactions energy: -236.959 where: short stacking energy: -111.577 Base-Backbone interact. energy: -1.423 local terms energy: -119.024621 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -25.843 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: 8 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -304.548141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.548141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.164870 (E_RNA) where: Base-Base interactions energy: -193.562 where: short stacking energy: -87.110 Base-Backbone interact. energy: -0.311 local terms energy: -111.292167 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -17.920 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -299.692152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.692152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.920270 (E_RNA) where: Base-Base interactions energy: -187.723 where: short stacking energy: -86.245 Base-Backbone interact. energy: 1.508 local terms energy: -113.705850 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -22.632 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -22.350 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: 1 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -487.274563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.274563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.567345 (E_RNA) where: Base-Base interactions energy: -329.540 where: short stacking energy: -148.912 Base-Backbone interact. energy: 1.818 local terms energy: -159.845302 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -34.780 flat angles C4'-P-C4' energy: -36.274 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -40.329 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -483.672619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.672619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.878062 (E_RNA) where: Base-Base interactions energy: -331.129 where: short stacking energy: -141.898 Base-Backbone interact. energy: -0.252 local terms energy: -152.496624 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -45.430 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -473.696360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.696360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.832962 (E_RNA) where: Base-Base interactions energy: -320.167 where: short stacking energy: -134.442 Base-Backbone interact. energy: -0.388 local terms energy: -153.278274 where: bonds (distance) C4'-P energy: -29.693 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -40.974 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -450.746991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.746991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.059758 (E_RNA) where: Base-Base interactions energy: -323.567 where: short stacking energy: -130.267 Base-Backbone interact. energy: -0.990 local terms energy: -126.503245 where: bonds (distance) C4'-P energy: -29.127 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -32.396 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: 9 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -415.625453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.625453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.960281 (E_RNA) where: Base-Base interactions energy: -275.743 where: short stacking energy: -121.005 Base-Backbone interact. energy: -0.111 local terms energy: -140.105771 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -34.893 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -382.780702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.780702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.274285 (E_RNA) where: Base-Base interactions energy: -245.489 where: short stacking energy: -113.933 Base-Backbone interact. energy: -0.789 local terms energy: -136.996512 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -35.665 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -31.616 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -341.110330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.110330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.745478 (E_RNA) where: Base-Base interactions energy: -210.674 where: short stacking energy: -103.655 Base-Backbone interact. energy: -0.333 local terms energy: -130.738420 where: bonds (distance) C4'-P energy: -31.372 bonds (distance) P-C4' energy: -32.774 flat angles C4'-P-C4' energy: -23.609 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -23.361 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -295.612489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.612489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.770792 (E_RNA) where: Base-Base interactions energy: -191.263 where: short stacking energy: -89.514 Base-Backbone interact. energy: -0.512 local terms energy: -103.995197 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -19.555 flat angles P-C4'-P energy: -8.727 tors. eta vs tors. theta energy: -19.145 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: 272 Temperature: 1.300000 Total energy: -316.267047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.267047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.726171 (E_RNA) where: Base-Base interactions energy: -209.502 where: short stacking energy: -87.626 Base-Backbone interact. energy: -0.550 local terms energy: -106.674096 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -18.031 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -297.764821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.764821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.850073 (E_RNA) where: Base-Base interactions energy: -180.587 where: short stacking energy: -76.121 Base-Backbone interact. energy: -0.461 local terms energy: -116.801841 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -17.492 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: 273 Temperature: 0.900000 Total energy: -481.760460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.760460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.022885 (E_RNA) where: Base-Base interactions energy: -327.709 where: short stacking energy: -143.475 Base-Backbone interact. energy: -0.917 local terms energy: -153.396819 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -33.746 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -39.955 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -485.878132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.878132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.975246 (E_RNA) where: Base-Base interactions energy: -330.809 where: short stacking energy: -141.706 Base-Backbone interact. energy: -0.115 local terms energy: -155.051336 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -39.138 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: 5 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -462.523733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.523733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.825266 (E_RNA) where: Base-Base interactions energy: -315.938 where: short stacking energy: -145.889 Base-Backbone interact. energy: -0.366 local terms energy: -146.521586 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -38.942 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -450.445340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.445340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.620364 (E_RNA) where: Base-Base interactions energy: -304.537 where: short stacking energy: -138.955 Base-Backbone interact. energy: -0.940 local terms energy: -145.143545 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -34.873 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -44.664 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: 3 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -435.209613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.209613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.119842 (E_RNA) where: Base-Base interactions energy: -293.831 where: short stacking energy: -125.959 Base-Backbone interact. energy: 0.542 local terms energy: -142.831024 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -31.750 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: 6, replica: 6 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -417.380965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.380965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.802345 (E_RNA) where: Base-Base interactions energy: -274.227 where: short stacking energy: -120.342 Base-Backbone interact. energy: -0.562 local terms energy: -143.012726 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -42.433 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -387.810111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.810111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.956766 (E_RNA) where: Base-Base interactions energy: -246.642 where: short stacking energy: -110.871 Base-Backbone interact. energy: 0.181 local terms energy: -141.495904 where: bonds (distance) C4'-P energy: -32.726 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -31.023 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: 7 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -324.138203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.138203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.278628 (E_RNA) where: Base-Base interactions energy: -208.752 where: short stacking energy: -77.650 Base-Backbone interact. energy: -0.166 local terms energy: -115.361149 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: -18.544 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -336.672974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.672974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.953756 (E_RNA) where: Base-Base interactions energy: -230.991 where: short stacking energy: -105.428 Base-Backbone interact. energy: -0.530 local terms energy: -105.432826 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -5.587 tors. eta vs tors. theta energy: -27.437 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -316.075640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.075640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.239231 (E_RNA) where: Base-Base interactions energy: -194.982 where: short stacking energy: -80.547 Base-Backbone interact. energy: 0.433 local terms energy: -121.690115 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -9.580 tors. eta vs tors. theta energy: -23.056 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: 1 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -484.885393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.885393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.972517 (E_RNA) where: Base-Base interactions energy: -314.822 where: short stacking energy: -140.983 Base-Backbone interact. energy: -0.299 local terms energy: -169.851397 where: bonds (distance) C4'-P energy: -34.460 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -35.820 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -42.099 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -484.664567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.664567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.736043 (E_RNA) where: Base-Base interactions energy: -339.745 where: short stacking energy: -140.880 Base-Backbone interact. energy: 0.260 local terms energy: -145.251971 where: bonds (distance) C4'-P energy: -29.830 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -37.149 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: 5 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -472.826797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.826797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.560540 (E_RNA) where: Base-Base interactions energy: -324.021 where: short stacking energy: -136.476 Base-Backbone interact. energy: -0.261 local terms energy: -149.277877 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -34.119 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -37.349 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: 4, replica: 9 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -459.069874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.069874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.417345 (E_RNA) where: Base-Base interactions energy: -317.118 where: short stacking energy: -143.622 Base-Backbone interact. energy: 1.628 local terms energy: -143.926786 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -38.453 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -405.953254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.953254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.113231 (E_RNA) where: Base-Base interactions energy: -267.737 where: short stacking energy: -122.583 Base-Backbone interact. energy: -0.466 local terms energy: -137.910274 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -37.145 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: 6 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -400.786645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.786645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.085923 (E_RNA) where: Base-Base interactions energy: -263.661 where: short stacking energy: -107.686 Base-Backbone interact. energy: -0.990 local terms energy: -136.434352 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -31.581 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -388.836587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.836587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.341678 (E_RNA) where: Base-Base interactions energy: -258.577 where: short stacking energy: -120.802 Base-Backbone interact. energy: -0.379 local terms energy: -130.386176 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -31.350 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -30.882 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -337.019936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.019936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.718556 (E_RNA) where: Base-Base interactions energy: -221.830 where: short stacking energy: -101.202 Base-Backbone interact. energy: -0.614 local terms energy: -115.274468 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -22.024 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -32.284 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -314.493375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.493375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.706652 (E_RNA) where: Base-Base interactions energy: -195.969 where: short stacking energy: -86.996 Base-Backbone interact. energy: -0.819 local terms energy: -117.918732 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -14.145 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -23.804 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -288.655292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.655292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.164787 (E_RNA) where: Base-Base interactions energy: -184.701 where: short stacking energy: -81.278 Base-Backbone interact. energy: -0.555 local terms energy: -103.908706 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -32.462 flat angles C4'-P-C4' energy: -20.317 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -10.635 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -481.404136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.404136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.930923 (E_RNA) where: Base-Base interactions energy: -318.056 where: short stacking energy: -146.895 Base-Backbone interact. energy: -0.193 local terms energy: -163.682508 where: bonds (distance) C4'-P energy: -30.557 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -36.803 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -43.893 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: 2, replica: 5 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -490.202340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.202340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.613518 (E_RNA) where: Base-Base interactions energy: -345.664 where: short stacking energy: -150.985 Base-Backbone interact. energy: -0.183 local terms energy: -144.766296 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -35.658 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -37.116 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -445.421471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.421471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.463174 (E_RNA) where: Base-Base interactions energy: -293.749 where: short stacking energy: -128.054 Base-Backbone interact. energy: -0.247 local terms energy: -151.467728 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -35.260 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: 9 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -461.332684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.332684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.024375 (E_RNA) where: Base-Base interactions energy: -306.421 where: short stacking energy: -139.044 Base-Backbone interact. energy: 0.676 local terms energy: -156.279630 where: bonds (distance) C4'-P energy: -29.499 bonds (distance) P-C4' energy: -32.756 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -44.765 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -402.826328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.826328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.161507 (E_RNA) where: Base-Base interactions energy: -271.387 where: short stacking energy: -116.280 Base-Backbone interact. energy: -0.248 local terms energy: -131.526910 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -28.756 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -378.334609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.334609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.326170 (E_RNA) where: Base-Base interactions energy: -239.842 where: short stacking energy: -105.853 Base-Backbone interact. energy: -0.486 local terms energy: -138.998935 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -33.167 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -372.275840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.275840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.303348 (E_RNA) where: Base-Base interactions energy: -232.818 where: short stacking energy: -113.287 Base-Backbone interact. energy: 3.565 local terms energy: -143.049898 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -35.074 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -31.182 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: 275 Temperature: 1.250000 Total energy: -342.643733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.643733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.660567 (E_RNA) where: Base-Base interactions energy: -223.977 where: short stacking energy: -104.907 Base-Backbone interact. energy: -0.192 local terms energy: -118.491913 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -24.233 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: 9, replica: 4 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -316.831659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.831659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.341893 (E_RNA) where: Base-Base interactions energy: -193.532 where: short stacking energy: -87.641 Base-Backbone interact. energy: 0.121 local terms energy: -123.930775 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -24.941 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -279.577138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.577138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.791705 (E_RNA) where: Base-Base interactions energy: -165.745 where: short stacking energy: -72.525 Base-Backbone interact. energy: -0.535 local terms energy: -113.512271 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -13.505 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: 5 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -494.358210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.358210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.948245 (E_RNA) where: Base-Base interactions energy: -337.464 where: short stacking energy: -132.571 Base-Backbone interact. energy: -0.188 local terms energy: -157.296771 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -37.098 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -37.061 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: 2, replica: 1 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -472.669345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.669345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.801191 (E_RNA) where: Base-Base interactions energy: -312.481 where: short stacking energy: -132.020 Base-Backbone interact. energy: -0.182 local terms energy: -160.138055 where: bonds (distance) C4'-P energy: -34.019 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -44.059 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: 9 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -482.613514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.613514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.859963 (E_RNA) where: Base-Base interactions energy: -325.778 where: short stacking energy: -148.247 Base-Backbone interact. energy: -0.180 local terms energy: -156.902300 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -45.810 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: 276 Temperature: 1.050000 Total energy: -437.189032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.189032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.474590 (E_RNA) where: Base-Base interactions energy: -300.996 where: short stacking energy: -128.318 Base-Backbone interact. energy: -1.507 local terms energy: -134.971563 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -34.852 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -448.631906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.631906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.093097 (E_RNA) where: Base-Base interactions energy: -319.965 where: short stacking energy: -151.245 Base-Backbone interact. energy: -0.789 local terms energy: -128.339216 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -41.671 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: 6 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -375.883074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.883074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.022893 (E_RNA) where: Base-Base interactions energy: -235.253 where: short stacking energy: -99.289 Base-Backbone interact. energy: 0.131 local terms energy: -140.900178 where: bonds (distance) C4'-P energy: -31.605 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -32.616 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -356.646827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.646827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.525491 (E_RNA) where: Base-Base interactions energy: -233.777 where: short stacking energy: -106.660 Base-Backbone interact. energy: 1.522 local terms energy: -125.269700 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -28.674 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -334.242957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.242957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.512252 (E_RNA) where: Base-Base interactions energy: -205.510 where: short stacking energy: -100.998 Base-Backbone interact. energy: -0.243 local terms energy: -128.758888 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -33.425 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -25.623 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: 8 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -298.728879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.728879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.957479 (E_RNA) where: Base-Base interactions energy: -189.173 where: short stacking energy: -90.572 Base-Backbone interact. energy: -0.583 local terms energy: -109.201883 where: bonds (distance) C4'-P energy: -13.814 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -18.783 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: 4 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -291.368071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.368071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.666490 (E_RNA) where: Base-Base interactions energy: -190.253 where: short stacking energy: -78.127 Base-Backbone interact. energy: -0.329 local terms energy: -101.084788 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -22.521 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -19.436 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: 5 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -495.709060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.709060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.261063 (E_RNA) where: Base-Base interactions energy: -335.828 where: short stacking energy: -148.731 Base-Backbone interact. energy: -0.044 local terms energy: -160.388927 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -34.803 flat angles C4'-P-C4' energy: -35.510 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -37.474 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -480.989855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.989855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.756978 (E_RNA) where: Base-Base interactions energy: -326.742 where: short stacking energy: -141.149 Base-Backbone interact. energy: -0.269 local terms energy: -154.745582 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -34.985 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -42.713 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -468.661100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.661100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.692422 (E_RNA) where: Base-Base interactions energy: -314.941 where: short stacking energy: -138.052 Base-Backbone interact. energy: -0.112 local terms energy: -153.639374 where: bonds (distance) C4'-P energy: -33.307 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -40.251 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: 3 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -460.288457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.288457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.575670 (E_RNA) where: Base-Base interactions energy: -315.615 where: short stacking energy: -138.766 Base-Backbone interact. energy: -0.179 local terms energy: -144.781504 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -43.270 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: 10 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -438.080557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.080557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.682077 (E_RNA) where: Base-Base interactions energy: -294.838 where: short stacking energy: -128.838 Base-Backbone interact. energy: -0.278 local terms energy: -143.566121 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -39.557 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: 277 Temperature: 1.150000 Total energy: -388.502029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.502029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.622430 (E_RNA) where: Base-Base interactions energy: -252.571 where: short stacking energy: -118.708 Base-Backbone interact. energy: -0.055 local terms energy: -135.996963 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -31.907 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -353.854952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.854952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.909250 (E_RNA) where: Base-Base interactions energy: -230.629 where: short stacking energy: -98.863 Base-Backbone interact. energy: -1.094 local terms energy: -122.185790 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -22.929 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: 8, replica: 7 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -328.161972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.161972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.436985 (E_RNA) where: Base-Base interactions energy: -208.213 where: short stacking energy: -102.106 Base-Backbone interact. energy: 0.117 local terms energy: -120.341187 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -26.460 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -306.015614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.015614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.918184 (E_RNA) where: Base-Base interactions energy: -190.289 where: short stacking energy: -85.189 Base-Backbone interact. energy: -0.600 local terms energy: -116.028635 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -32.234 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -14.575 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -295.377748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.377748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.500385 (E_RNA) where: Base-Base interactions energy: -178.573 where: short stacking energy: -76.287 Base-Backbone interact. energy: -0.452 local terms energy: -116.475035 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -30.585 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -17.052 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: 5 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -505.479543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.479543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.704079 (E_RNA) where: Base-Base interactions energy: -345.729 where: short stacking energy: -132.943 Base-Backbone interact. energy: -0.639 local terms energy: -159.335455 where: bonds (distance) C4'-P energy: -34.229 bonds (distance) P-C4' energy: -32.895 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -37.591 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: 9 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -472.325082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.325082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.531727 (E_RNA) where: Base-Base interactions energy: -336.392 where: short stacking energy: -143.036 Base-Backbone interact. energy: -0.372 local terms energy: -135.767616 where: bonds (distance) C4'-P energy: -30.889 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -35.194 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -459.438187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.438187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.175064 (E_RNA) where: Base-Base interactions energy: -312.931 where: short stacking energy: -133.776 Base-Backbone interact. energy: 0.583 local terms energy: -147.826824 where: bonds (distance) C4'-P energy: -33.414 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -34.398 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -448.087468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.087468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.512396 (E_RNA) where: Base-Base interactions energy: -303.175 where: short stacking energy: -127.811 Base-Backbone interact. energy: -0.022 local terms energy: -145.315553 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -35.668 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -432.844205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.844205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.346434 (E_RNA) where: Base-Base interactions energy: -300.630 where: short stacking energy: -114.114 Base-Backbone interact. energy: -0.736 local terms energy: -131.981032 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -32.559 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: 6, replica: 6 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -377.803853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.803853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.004000 (E_RNA) where: Base-Base interactions energy: -235.982 where: short stacking energy: -109.796 Base-Backbone interact. energy: 0.223 local terms energy: -142.244032 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -33.017 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: 278 Temperature: 1.200000 Total energy: -343.775673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.775673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.804553 (E_RNA) where: Base-Base interactions energy: -221.519 where: short stacking energy: -113.073 Base-Backbone interact. energy: -0.158 local terms energy: -122.128112 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -15.969 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -28.252 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: 278 Temperature: 1.250000 Total energy: -321.558339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.558339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.256597 (E_RNA) where: Base-Base interactions energy: -205.250 where: short stacking energy: -100.669 Base-Backbone interact. energy: -0.129 local terms energy: -116.877635 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -25.136 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -325.319293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.319293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.224964 (E_RNA) where: Base-Base interactions energy: -218.867 where: short stacking energy: -100.897 Base-Backbone interact. energy: -1.459 local terms energy: -105.898472 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -10.413 tors. eta vs tors. theta energy: -19.732 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -309.719312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.719312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.812736 (E_RNA) where: Base-Base interactions energy: -204.036 where: short stacking energy: -92.077 Base-Backbone interact. energy: 1.320 local terms energy: -107.096675 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -10.833 tors. eta vs tors. theta energy: -20.277 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: 5 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -500.513042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.513042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.732357 (E_RNA) where: Base-Base interactions energy: -340.597 where: short stacking energy: -135.251 Base-Backbone interact. energy: -0.478 local terms energy: -159.657115 where: bonds (distance) C4'-P energy: -33.982 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -40.451 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -466.733411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.733411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.802153 (E_RNA) where: Base-Base interactions energy: -325.553 where: short stacking energy: -140.218 Base-Backbone interact. energy: 0.504 local terms energy: -141.752671 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -41.039 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: 3 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -464.665554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.665554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.320835 (E_RNA) where: Base-Base interactions energy: -314.488 where: short stacking energy: -134.919 Base-Backbone interact. energy: -0.100 local terms energy: -150.732408 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -35.790 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -40.032 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -456.850861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.850861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.094796 (E_RNA) where: Base-Base interactions energy: -309.548 where: short stacking energy: -134.605 Base-Backbone interact. energy: -0.213 local terms energy: -147.333999 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -36.368 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -454.448276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.448276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.741973 (E_RNA) where: Base-Base interactions energy: -320.242 where: short stacking energy: -146.537 Base-Backbone interact. energy: -1.165 local terms energy: -133.334242 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -42.206 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -364.108473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.108473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.220001 (E_RNA) where: Base-Base interactions energy: -228.744 where: short stacking energy: -103.887 Base-Backbone interact. energy: -0.487 local terms energy: -135.988573 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -23.441 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -382.708726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.708726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.721156 (E_RNA) where: Base-Base interactions energy: -245.182 where: short stacking energy: -116.517 Base-Backbone interact. energy: -0.210 local terms energy: -137.328808 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -28.716 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: 279 Temperature: 1.250000 Total energy: -323.766275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.766275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.847304 (E_RNA) where: Base-Base interactions energy: -204.997 where: short stacking energy: -99.931 Base-Backbone interact. energy: -1.734 local terms energy: -117.116659 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -8.987 tors. eta vs tors. theta energy: -23.463 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -353.578748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.578748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.678114 (E_RNA) where: Base-Base interactions energy: -221.312 where: short stacking energy: -98.385 Base-Backbone interact. energy: -0.083 local terms energy: -132.283836 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -33.132 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -21.778 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -289.987002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.987002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.140865 (E_RNA) where: Base-Base interactions energy: -174.666 where: short stacking energy: -79.189 Base-Backbone interact. energy: 1.478 local terms energy: -116.952804 where: bonds (distance) C4'-P energy: -34.636 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -24.481 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -16.259 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -485.316359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.316359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.773548 (E_RNA) where: Base-Base interactions energy: -336.219 where: short stacking energy: -141.668 Base-Backbone interact. energy: -0.414 local terms energy: -149.140777 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -43.268 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -466.135699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.135699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.309517 (E_RNA) where: Base-Base interactions energy: -311.368 where: short stacking energy: -144.263 Base-Backbone interact. energy: -0.379 local terms energy: -154.561856 where: bonds (distance) C4'-P energy: -32.999 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -41.753 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: 1 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -469.123063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.123063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.322703 (E_RNA) where: Base-Base interactions energy: -323.524 where: short stacking energy: -134.635 Base-Backbone interact. energy: -0.183 local terms energy: -145.615965 where: bonds (distance) C4'-P energy: -36.008 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -35.659 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -447.933473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.933473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.296596 (E_RNA) where: Base-Base interactions energy: -287.664 where: short stacking energy: -127.273 Base-Backbone interact. energy: -1.271 local terms energy: -159.361074 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: -44.774 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -421.784604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.784604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.127423 (E_RNA) where: Base-Base interactions energy: -279.601 where: short stacking energy: -121.607 Base-Backbone interact. energy: -0.713 local terms energy: -141.813429 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -33.025 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -405.560540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.560540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.904235 (E_RNA) where: Base-Base interactions energy: -266.930 where: short stacking energy: -117.113 Base-Backbone interact. energy: -0.792 local terms energy: -138.182776 where: bonds (distance) C4'-P energy: -28.489 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -36.411 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: 280 Temperature: 1.200000 Total energy: -344.755798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.755798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.779408 (E_RNA) where: Base-Base interactions energy: -228.803 where: short stacking energy: -104.787 Base-Backbone interact. energy: 1.031 local terms energy: -117.006529 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -27.244 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -343.518427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.518427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.722459 (E_RNA) where: Base-Base interactions energy: -221.162 where: short stacking energy: -96.277 Base-Backbone interact. energy: -0.678 local terms energy: -121.881961 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -33.394 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -9.241 tors. eta vs tors. theta energy: -27.185 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: 7 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -325.588878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.588878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.654888 (E_RNA) where: Base-Base interactions energy: -200.186 where: short stacking energy: -84.293 Base-Backbone interact. energy: 3.048 local terms energy: -128.516411 where: bonds (distance) C4'-P energy: -30.301 bonds (distance) P-C4' energy: -33.310 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -21.510 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: 4 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -290.866331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.866331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.930893 (E_RNA) where: Base-Base interactions energy: -177.672 where: short stacking energy: -82.029 Base-Backbone interact. energy: -0.798 local terms energy: -112.461111 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -17.340 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -492.566769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.566769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.025570 (E_RNA) where: Base-Base interactions energy: -327.660 where: short stacking energy: -152.906 Base-Backbone interact. energy: -0.585 local terms energy: -164.779862 where: bonds (distance) C4'-P energy: -35.491 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -48.110 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -480.102146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.102146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.406916 (E_RNA) where: Base-Base interactions energy: -321.357 where: short stacking energy: -133.150 Base-Backbone interact. energy: -1.058 local terms energy: -157.992583 where: bonds (distance) C4'-P energy: -30.405 bonds (distance) P-C4' energy: -33.638 flat angles C4'-P-C4' energy: -35.965 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -34.756 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: 5 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -465.029889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.029889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.544544 (E_RNA) where: Base-Base interactions energy: -322.764 where: short stacking energy: -136.444 Base-Backbone interact. energy: -0.233 local terms energy: -142.547708 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -35.598 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: 4, replica: 10 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -443.900836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.900836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.304511 (E_RNA) where: Base-Base interactions energy: -301.380 where: short stacking energy: -133.009 Base-Backbone interact. energy: -0.016 local terms energy: -142.909093 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -34.729 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -448.183082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.183082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.628243 (E_RNA) where: Base-Base interactions energy: -299.410 where: short stacking energy: -134.502 Base-Backbone interact. energy: 2.642 local terms energy: -151.860397 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -35.545 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -417.349393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.349393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.499557 (E_RNA) where: Base-Base interactions energy: -274.595 where: short stacking energy: -126.954 Base-Backbone interact. energy: -2.127 local terms energy: -140.777951 where: bonds (distance) C4'-P energy: -32.449 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -33.049 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: 281 Temperature: 1.200000 Total energy: -340.525323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.525323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.719513 (E_RNA) where: Base-Base interactions energy: -215.211 where: short stacking energy: -94.646 Base-Backbone interact. energy: -0.075 local terms energy: -125.433013 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -18.569 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -343.897607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.897607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.044165 (E_RNA) where: Base-Base interactions energy: -218.457 where: short stacking energy: -103.330 Base-Backbone interact. energy: -0.454 local terms energy: -125.132325 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -18.867 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -27.854 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -314.716688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.716688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.070530 (E_RNA) where: Base-Base interactions energy: -206.653 where: short stacking energy: -95.783 Base-Backbone interact. energy: -0.265 local terms energy: -108.153293 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -33.925 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -8.168 tors. eta vs tors. theta energy: -17.262 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -331.075817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.075817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.098826 (E_RNA) where: Base-Base interactions energy: -210.726 where: short stacking energy: -98.942 Base-Backbone interact. energy: 0.613 local terms energy: -120.985982 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -17.663 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: 1, replica: 1 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -484.706312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.706312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.073920 (E_RNA) where: Base-Base interactions energy: -329.192 where: short stacking energy: -135.778 Base-Backbone interact. energy: -1.659 local terms energy: -154.223185 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -32.513 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -34.697 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: 2, replica: 9 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -483.376577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.376577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.765126 (E_RNA) where: Base-Base interactions energy: -324.484 where: short stacking energy: -148.617 Base-Backbone interact. energy: -0.730 local terms energy: -158.551153 where: bonds (distance) C4'-P energy: -31.625 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -43.573 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -474.658266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.658266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.936648 (E_RNA) where: Base-Base interactions energy: -316.277 where: short stacking energy: -140.204 Base-Backbone interact. energy: -0.533 local terms energy: -158.127137 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -42.532 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: 5 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -456.957566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.957566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.978406 (E_RNA) where: Base-Base interactions energy: -302.141 where: short stacking energy: -130.790 Base-Backbone interact. energy: -0.971 local terms energy: -153.866879 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -43.187 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: 5, replica: 3 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -435.955245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.955245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.469555 (E_RNA) where: Base-Base interactions energy: -304.572 where: short stacking energy: -128.602 Base-Backbone interact. energy: -0.994 local terms energy: -130.903867 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -11.210 tors. eta vs tors. theta energy: -34.750 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -383.337144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.337144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.861236 (E_RNA) where: Base-Base interactions energy: -253.258 where: short stacking energy: -104.949 Base-Backbone interact. energy: -0.643 local terms energy: -129.960250 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -33.618 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -330.933864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.933864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.963773 (E_RNA) where: Base-Base interactions energy: -214.635 where: short stacking energy: -89.104 Base-Backbone interact. energy: -0.526 local terms energy: -115.802859 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -24.169 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -18.644 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -327.176736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.176736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.664918 (E_RNA) where: Base-Base interactions energy: -217.753 where: short stacking energy: -91.682 Base-Backbone interact. energy: 1.198 local terms energy: -111.110216 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -24.080 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -20.245 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -320.782640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.782640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.065217 (E_RNA) where: Base-Base interactions energy: -206.694 where: short stacking energy: -96.151 Base-Backbone interact. energy: -0.351 local terms energy: -114.020462 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -23.064 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -291.657818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.657818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.848520 (E_RNA) where: Base-Base interactions energy: -176.380 where: short stacking energy: -80.129 Base-Backbone interact. energy: -0.552 local terms energy: -114.916352 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -32.752 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -14.475 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: 1 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -476.989227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.989227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.555305 (E_RNA) where: Base-Base interactions energy: -333.795 where: short stacking energy: -134.885 Base-Backbone interact. energy: -0.503 local terms energy: -143.257559 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -37.090 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -487.064055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.064055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.287233 (E_RNA) where: Base-Base interactions energy: -320.522 where: short stacking energy: -137.799 Base-Backbone interact. energy: -0.170 local terms energy: -166.595806 where: bonds (distance) C4'-P energy: -34.887 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -35.203 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -44.269 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -462.099335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.099335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.455077 (E_RNA) where: Base-Base interactions energy: -305.495 where: short stacking energy: -136.852 Base-Backbone interact. energy: -0.053 local terms energy: -156.907272 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -33.553 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -40.347 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: 4, replica: 3 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -471.168110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.168110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.613016 (E_RNA) where: Base-Base interactions energy: -319.480 where: short stacking energy: -143.555 Base-Backbone interact. energy: -0.009 local terms energy: -152.124080 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -31.173 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -39.745 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: 5, replica: 5 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -458.971206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.971206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.156476 (E_RNA) where: Base-Base interactions energy: -323.331 where: short stacking energy: -137.977 Base-Backbone interact. energy: 0.386 local terms energy: -136.211200 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -17.562 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -33.079 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -391.573883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.573883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.902141 (E_RNA) where: Base-Base interactions energy: -256.734 where: short stacking energy: -118.608 Base-Backbone interact. energy: -0.117 local terms energy: -135.050989 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -16.423 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -35.572 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -341.479970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.479970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.590032 (E_RNA) where: Base-Base interactions energy: -222.548 where: short stacking energy: -113.085 Base-Backbone interact. energy: 0.245 local terms energy: -119.287380 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -12.011 tors. eta vs tors. theta energy: -25.855 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: 8 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -329.786152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.786152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.868895 (E_RNA) where: Base-Base interactions energy: -212.564 where: short stacking energy: -95.530 Base-Backbone interact. energy: -1.002 local terms energy: -116.302821 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -28.554 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -301.944767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.944767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.297296 (E_RNA) where: Base-Base interactions energy: -184.714 where: short stacking energy: -78.674 Base-Backbone interact. energy: -0.232 local terms energy: -117.351820 where: bonds (distance) C4'-P energy: -18.722 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -16.966 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -282.580905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.580905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.926609 (E_RNA) where: Base-Base interactions energy: -188.908 where: short stacking energy: -80.478 Base-Backbone interact. energy: 1.719 local terms energy: -95.737894 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -20.698 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -17.971 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: 10 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -485.881806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.881806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.287240 (E_RNA) where: Base-Base interactions energy: -326.129 where: short stacking energy: -149.713 Base-Backbone interact. energy: -0.119 local terms energy: -160.039293 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -46.514 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: 2, replica: 1 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -480.520861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.520861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.661035 (E_RNA) where: Base-Base interactions energy: -330.231 where: short stacking energy: -140.511 Base-Backbone interact. energy: 0.746 local terms energy: -151.175732 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -34.519 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -35.200 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -459.335116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.335116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.439690 (E_RNA) where: Base-Base interactions energy: -299.059 where: short stacking energy: -138.129 Base-Backbone interact. energy: -0.005 local terms energy: -160.375728 where: bonds (distance) C4'-P energy: -36.384 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -45.676 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: 3 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -451.921252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.921252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.791583 (E_RNA) where: Base-Base interactions energy: -291.176 where: short stacking energy: -131.833 Base-Backbone interact. energy: -0.663 local terms energy: -160.953126 where: bonds (distance) C4'-P energy: -29.934 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -441.532378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.532378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.931325 (E_RNA) where: Base-Base interactions energy: -298.735 where: short stacking energy: -124.716 Base-Backbone interact. energy: -0.997 local terms energy: -142.199330 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -41.350 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: 2 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -394.747170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.747170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.935436 (E_RNA) where: Base-Base interactions energy: -267.792 where: short stacking energy: -130.803 Base-Backbone interact. energy: -0.702 local terms energy: -126.441183 where: bonds (distance) C4'-P energy: -9.578 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -33.169 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -343.814780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.814780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.181666 (E_RNA) where: Base-Base interactions energy: -231.407 where: short stacking energy: -105.770 Base-Backbone interact. energy: -0.212 local terms energy: -112.562516 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -28.039 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -316.689849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.689849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.329092 (E_RNA) where: Base-Base interactions energy: -204.997 where: short stacking energy: -90.020 Base-Backbone interact. energy: -0.739 local terms energy: -111.593131 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -10.267 tors. eta vs tors. theta energy: -21.872 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -314.346196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.346196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.499846 (E_RNA) where: Base-Base interactions energy: -196.521 where: short stacking energy: -90.166 Base-Backbone interact. energy: -0.715 local terms energy: -117.263271 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -34.476 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -17.273 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: 4 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -288.111293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.111293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.283933 (E_RNA) where: Base-Base interactions energy: -186.105 where: short stacking energy: -83.539 Base-Backbone interact. energy: -0.209 local terms energy: -101.969757 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -14.171 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -20.872 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: 10 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -482.154527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.154527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.479229 (E_RNA) where: Base-Base interactions energy: -317.790 where: short stacking energy: -144.460 Base-Backbone interact. energy: -0.189 local terms energy: -164.499853 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -32.309 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -48.276 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -468.721701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.721701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.158648 (E_RNA) where: Base-Base interactions energy: -324.637 where: short stacking energy: -141.039 Base-Backbone interact. energy: -0.013 local terms energy: -144.508487 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -40.508 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: 3, replica: 1 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -458.583950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.583950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.984295 (E_RNA) where: Base-Base interactions energy: -312.023 where: short stacking energy: -133.502 Base-Backbone interact. energy: -0.224 local terms energy: -146.737143 where: bonds (distance) C4'-P energy: -31.964 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -35.006 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -442.393235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.393235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.092552 (E_RNA) where: Base-Base interactions energy: -301.414 where: short stacking energy: -138.128 Base-Backbone interact. energy: 0.442 local terms energy: -142.120425 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -35.081 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -38.105 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -455.764223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.764223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.777995 (E_RNA) where: Base-Base interactions energy: -296.701 where: short stacking energy: -144.787 Base-Backbone interact. energy: -0.665 local terms energy: -158.411654 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -45.667 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: 285 Temperature: 1.150000 Total energy: -376.624303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.624303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.947691 (E_RNA) where: Base-Base interactions energy: -256.511 where: short stacking energy: -118.533 Base-Backbone interact. energy: -0.327 local terms energy: -120.109086 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -27.105 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -347.551071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.551071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.841828 (E_RNA) where: Base-Base interactions energy: -213.516 where: short stacking energy: -90.080 Base-Backbone interact. energy: -0.160 local terms energy: -134.166112 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -32.369 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -24.824 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: 285 Temperature: 1.250000 Total energy: -308.677154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.677154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.978997 (E_RNA) where: Base-Base interactions energy: -186.134 where: short stacking energy: -79.948 Base-Backbone interact. energy: -1.897 local terms energy: -120.947435 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -37.183 flat angles C4'-P-C4' energy: -21.009 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -15.676 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -313.944696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.944696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.124035 (E_RNA) where: Base-Base interactions energy: -199.290 where: short stacking energy: -99.231 Base-Backbone interact. energy: 0.907 local terms energy: -115.740984 where: bonds (distance) C4'-P energy: -13.640 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -26.074 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: 4 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -299.723615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.723615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.381734 (E_RNA) where: Base-Base interactions energy: -190.178 where: short stacking energy: -91.268 Base-Backbone interact. energy: 2.196 local terms energy: -112.399149 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -17.176 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -478.394885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.394885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.493041 (E_RNA) where: Base-Base interactions energy: -317.874 where: short stacking energy: -140.378 Base-Backbone interact. energy: -0.391 local terms energy: -160.227701 where: bonds (distance) C4'-P energy: -34.184 bonds (distance) P-C4' energy: -34.110 flat angles C4'-P-C4' energy: -35.243 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -39.072 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: 286 Temperature: 0.950000 Total energy: -475.648871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.648871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.865919 (E_RNA) where: Base-Base interactions energy: -316.606 where: short stacking energy: -129.680 Base-Backbone interact. energy: -0.383 local terms energy: -158.876417 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -34.105 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -36.340 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: 1 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -465.420570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.420570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.117534 (E_RNA) where: Base-Base interactions energy: -325.772 where: short stacking energy: -136.552 Base-Backbone interact. energy: -0.823 local terms energy: -139.522755 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -36.315 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -457.792546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.792546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.015402 (E_RNA) where: Base-Base interactions energy: -304.068 where: short stacking energy: -142.885 Base-Backbone interact. energy: -0.519 local terms energy: -153.429062 where: bonds (distance) C4'-P energy: -30.734 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -45.692 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -443.166127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.166127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.641558 (E_RNA) where: Base-Base interactions energy: -305.777 where: short stacking energy: -138.892 Base-Backbone interact. energy: -0.104 local terms energy: -137.760952 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -31.917 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -36.122 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: 6, replica: 2 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -359.425011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.425011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.485141 (E_RNA) where: Base-Base interactions energy: -233.234 where: short stacking energy: -109.135 Base-Backbone interact. energy: 1.881 local terms energy: -128.131959 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -31.896 flat angles C4'-P-C4' energy: -18.855 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -33.481 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: 286 Temperature: 1.200000 Total energy: -343.643269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.643269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.896621 (E_RNA) where: Base-Base interactions energy: -212.924 where: short stacking energy: -98.286 Base-Backbone interact. energy: 0.867 local terms energy: -131.840268 where: bonds (distance) C4'-P energy: -28.688 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -37.166 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -19.730 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -297.118341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.118341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.196863 (E_RNA) where: Base-Base interactions energy: -188.386 where: short stacking energy: -75.572 Base-Backbone interact. energy: -1.231 local terms energy: -107.580170 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -31.885 flat angles C4'-P-C4' energy: -19.130 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -10.619 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -326.681263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.681263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.864968 (E_RNA) where: Base-Base interactions energy: -210.419 where: short stacking energy: -96.811 Base-Backbone interact. energy: -0.111 local terms energy: -116.334381 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -22.252 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -328.160062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.160062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.228491 (E_RNA) where: Base-Base interactions energy: -223.171 where: short stacking energy: -105.754 Base-Backbone interact. energy: -0.185 local terms energy: -104.873128 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -20.209 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -475.116696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.116696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.339994 (E_RNA) where: Base-Base interactions energy: -321.305 where: short stacking energy: -132.277 Base-Backbone interact. energy: -0.271 local terms energy: -153.763849 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -32.064 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -39.825 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -472.587965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.587965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.150140 (E_RNA) where: Base-Base interactions energy: -320.211 where: short stacking energy: -135.263 Base-Backbone interact. energy: -0.845 local terms energy: -152.094093 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -35.229 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -34.406 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: 3, replica: 1 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -460.180690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.180690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.033794 (E_RNA) where: Base-Base interactions energy: -315.803 where: short stacking energy: -139.931 Base-Backbone interact. energy: -0.561 local terms energy: -144.669511 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -37.389 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -453.591592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.591592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.014508 (E_RNA) where: Base-Base interactions energy: -302.581 where: short stacking energy: -142.160 Base-Backbone interact. energy: -0.138 local terms energy: -151.296056 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -46.999 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -447.250764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.250764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.887183 (E_RNA) where: Base-Base interactions energy: -301.912 where: short stacking energy: -135.848 Base-Backbone interact. energy: -0.080 local terms energy: -145.894807 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -42.509 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -355.936694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.936694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.158845 (E_RNA) where: Base-Base interactions energy: -236.082 where: short stacking energy: -108.758 Base-Backbone interact. energy: 0.561 local terms energy: -120.637597 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -28.081 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: 7 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -379.830413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.830413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.907895 (E_RNA) where: Base-Base interactions energy: -253.852 where: short stacking energy: -119.884 Base-Backbone interact. energy: 2.226 local terms energy: -128.281458 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -32.039 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: 287 Temperature: 1.250000 Total energy: -297.905605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.905605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.913520 (E_RNA) where: Base-Base interactions energy: -170.937 where: short stacking energy: -84.191 Base-Backbone interact. energy: -0.612 local terms energy: -126.364619 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -32.509 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -18.731 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -317.427253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.427253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.556403 (E_RNA) where: Base-Base interactions energy: -213.540 where: short stacking energy: -89.163 Base-Backbone interact. energy: 0.061 local terms energy: -104.077656 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -16.381 flat angles C4'-P-C4' energy: -20.778 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -24.019 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: 4 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -286.581847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.581847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.094239 (E_RNA) where: Base-Base interactions energy: -183.809 where: short stacking energy: -85.633 Base-Backbone interact. energy: -0.345 local terms energy: -102.939573 where: bonds (distance) C4'-P energy: -16.378 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -20.824 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -479.057151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.057151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.529324 (E_RNA) where: Base-Base interactions energy: -322.665 where: short stacking energy: -139.614 Base-Backbone interact. energy: -0.369 local terms energy: -156.495066 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -43.904 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -478.075150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.075150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.540189 (E_RNA) where: Base-Base interactions energy: -316.105 where: short stacking energy: -139.554 Base-Backbone interact. energy: -1.341 local terms energy: -161.094852 where: bonds (distance) C4'-P energy: -30.666 bonds (distance) P-C4' energy: -36.732 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -41.636 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -448.060051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.060051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.342022 (E_RNA) where: Base-Base interactions energy: -309.220 where: short stacking energy: -126.613 Base-Backbone interact. energy: -0.769 local terms energy: -138.353655 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -36.367 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -451.294322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.294322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.875753 (E_RNA) where: Base-Base interactions energy: -313.142 where: short stacking energy: -131.555 Base-Backbone interact. energy: -1.220 local terms energy: -137.514328 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -40.716 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: 5, replica: 2 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -368.660462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.660462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.915665 (E_RNA) where: Base-Base interactions energy: -240.240 where: short stacking energy: -109.766 Base-Backbone interact. energy: -0.074 local terms energy: -128.601771 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -32.053 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: 5 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -431.116682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.116682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.667491 (E_RNA) where: Base-Base interactions energy: -296.344 where: short stacking energy: -130.964 Base-Backbone interact. energy: -0.175 local terms energy: -135.148492 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -41.741 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -354.252524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.252524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.349120 (E_RNA) where: Base-Base interactions energy: -219.232 where: short stacking energy: -102.888 Base-Backbone interact. energy: -0.248 local terms energy: -134.869491 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -32.173 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -27.133 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: 8 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -310.588593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.588593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.086423 (E_RNA) where: Base-Base interactions energy: -195.007 where: short stacking energy: -89.431 Base-Backbone interact. energy: 0.912 local terms energy: -116.991697 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -15.176 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -304.035242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.035242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.136821 (E_RNA) where: Base-Base interactions energy: -184.149 where: short stacking energy: -89.033 Base-Backbone interact. energy: -0.426 local terms energy: -119.561236 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -23.280 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -299.662180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.662180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.696379 (E_RNA) where: Base-Base interactions energy: -198.250 where: short stacking energy: -76.878 Base-Backbone interact. energy: 0.674 local terms energy: -102.120246 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -19.373 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -19.298 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: 10 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -482.832475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.832475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.216600 (E_RNA) where: Base-Base interactions energy: -324.135 where: short stacking energy: -139.945 Base-Backbone interact. energy: -0.258 local terms energy: -158.823718 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -40.547 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -474.975212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.975212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.322365 (E_RNA) where: Base-Base interactions energy: -324.601 where: short stacking energy: -141.822 Base-Backbone interact. energy: -0.094 local terms energy: -150.627459 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: -44.925 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: 1 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -448.825926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.825926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.983496 (E_RNA) where: Base-Base interactions energy: -299.169 where: short stacking energy: -130.844 Base-Backbone interact. energy: -0.144 local terms energy: -149.670958 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -38.698 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -452.937353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.937353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.288142 (E_RNA) where: Base-Base interactions energy: -304.368 where: short stacking energy: -136.537 Base-Backbone interact. energy: 0.356 local terms energy: -149.275535 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -43.228 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -368.281186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.281186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.051017 (E_RNA) where: Base-Base interactions energy: -239.522 where: short stacking energy: -118.741 Base-Backbone interact. energy: -0.276 local terms energy: -129.253221 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -30.323 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -426.806328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.806328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.546465 (E_RNA) where: Base-Base interactions energy: -285.470 where: short stacking energy: -122.701 Base-Backbone interact. energy: -1.004 local terms energy: -141.073012 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -35.123 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -38.662 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -370.161598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.161598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.082778 (E_RNA) where: Base-Base interactions energy: -237.750 where: short stacking energy: -113.278 Base-Backbone interact. energy: -0.147 local terms energy: -133.185562 where: bonds (distance) C4'-P energy: -19.211 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -33.971 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: 8 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -324.754632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.754632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.933991 (E_RNA) where: Base-Base interactions energy: -197.438 where: short stacking energy: -100.604 Base-Backbone interact. energy: -0.608 local terms energy: -126.887839 where: bonds (distance) C4'-P energy: -33.413 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -23.940 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -292.958944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.958944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.032072 (E_RNA) where: Base-Base interactions energy: -188.837 where: short stacking energy: -84.697 Base-Backbone interact. energy: 2.799 local terms energy: -106.993783 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -32.534 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -14.299 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: 10, replica: 6 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -299.465563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.465563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.531567 (E_RNA) where: Base-Base interactions energy: -187.698 where: short stacking energy: -92.151 Base-Backbone interact. energy: 1.420 local terms energy: -113.253583 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -21.920 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -23.541 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -488.598175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.598175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.814979 (E_RNA) where: Base-Base interactions energy: -330.225 where: short stacking energy: -146.037 Base-Backbone interact. energy: -0.155 local terms energy: -158.435459 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -43.488 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -477.276364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.276364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.849487 (E_RNA) where: Base-Base interactions energy: -314.275 where: short stacking energy: -145.560 Base-Backbone interact. energy: 0.649 local terms energy: -164.224167 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -36.043 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -45.389 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -473.329219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.329219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.198418 (E_RNA) where: Base-Base interactions energy: -315.264 where: short stacking energy: -144.352 Base-Backbone interact. energy: -0.852 local terms energy: -158.082729 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -31.764 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -46.097 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -461.775462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.775462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.848231 (E_RNA) where: Base-Base interactions energy: -313.877 where: short stacking energy: -134.953 Base-Backbone interact. energy: -1.117 local terms energy: -146.854042 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -41.866 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -447.459757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.459757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.786019 (E_RNA) where: Base-Base interactions energy: -306.151 where: short stacking energy: -151.008 Base-Backbone interact. energy: -0.258 local terms energy: -141.377037 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -40.898 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -356.379919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.379919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.448998 (E_RNA) where: Base-Base interactions energy: -231.530 where: short stacking energy: -113.500 Base-Backbone interact. energy: -0.157 local terms energy: -124.762247 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -24.402 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -355.387548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.387548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.436770 (E_RNA) where: Base-Base interactions energy: -237.403 where: short stacking energy: -121.625 Base-Backbone interact. energy: -0.004 local terms energy: -118.029872 where: bonds (distance) C4'-P energy: -29.453 bonds (distance) P-C4' energy: -11.810 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -30.268 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -365.557658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.557658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.927902 (E_RNA) where: Base-Base interactions energy: -241.797 where: short stacking energy: -107.067 Base-Backbone interact. energy: -0.292 local terms energy: -123.839286 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -27.545 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -335.239834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.239834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.860632 (E_RNA) where: Base-Base interactions energy: -223.596 where: short stacking energy: -96.656 Base-Backbone interact. energy: -0.187 local terms energy: -112.077309 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -23.300 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: 10, replica: 4 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -284.833994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.833994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.910327 (E_RNA) where: Base-Base interactions energy: -179.071 where: short stacking energy: -77.500 Base-Backbone interact. energy: 1.533 local terms energy: -107.372203 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -13.389 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: 10 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -476.094398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.094398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.218108 (E_RNA) where: Base-Base interactions energy: -311.394 where: short stacking energy: -139.826 Base-Backbone interact. energy: 0.704 local terms energy: -165.528243 where: bonds (distance) C4'-P energy: -30.839 bonds (distance) P-C4' energy: -33.092 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -45.539 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: 3 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -478.455894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.455894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.728211 (E_RNA) where: Base-Base interactions energy: -328.187 where: short stacking energy: -148.333 Base-Backbone interact. energy: -0.051 local terms energy: -150.490138 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -38.077 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -452.158012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.158012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.215552 (E_RNA) where: Base-Base interactions energy: -301.304 where: short stacking energy: -124.195 Base-Backbone interact. energy: -0.158 local terms energy: -150.753926 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -33.908 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -36.544 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -447.634687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.634687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.753903 (E_RNA) where: Base-Base interactions energy: -292.577 where: short stacking energy: -126.935 Base-Backbone interact. energy: -0.358 local terms energy: -155.818912 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -36.818 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -37.953 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -445.584607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.584607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.686482 (E_RNA) where: Base-Base interactions energy: -293.613 where: short stacking energy: -119.499 Base-Backbone interact. energy: -0.058 local terms energy: -152.015684 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -41.085 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -346.124381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.124381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.187463 (E_RNA) where: Base-Base interactions energy: -221.432 where: short stacking energy: -87.933 Base-Backbone interact. energy: -0.957 local terms energy: -123.798166 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -31.733 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -15.025 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -387.226464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.226464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.486960 (E_RNA) where: Base-Base interactions energy: -263.192 where: short stacking energy: -117.000 Base-Backbone interact. energy: -0.222 local terms energy: -124.073016 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -33.831 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: 6 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -356.714299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.714299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.054638 (E_RNA) where: Base-Base interactions energy: -232.651 where: short stacking energy: -113.945 Base-Backbone interact. energy: -0.368 local terms energy: -124.035237 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -23.183 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -34.771 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -359.063802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.063802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.272158 (E_RNA) where: Base-Base interactions energy: -226.612 where: short stacking energy: -105.117 Base-Backbone interact. energy: -0.829 local terms energy: -131.831575 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -29.248 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -292.700266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.700266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.798679 (E_RNA) where: Base-Base interactions energy: -193.335 where: short stacking energy: -73.560 Base-Backbone interact. energy: -0.526 local terms energy: -98.938213 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -8.937 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: 10 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -477.657423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.657423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.803896 (E_RNA) where: Base-Base interactions energy: -312.726 where: short stacking energy: -137.114 Base-Backbone interact. energy: -0.355 local terms energy: -164.722659 where: bonds (distance) C4'-P energy: -33.601 bonds (distance) P-C4' energy: -33.281 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -42.081 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -474.533368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.533368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.354263 (E_RNA) where: Base-Base interactions energy: -321.722 where: short stacking energy: -143.368 Base-Backbone interact. energy: 1.057 local terms energy: -154.689027 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -32.659 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -44.448 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: 3, replica: 5 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -463.067443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.067443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.545042 (E_RNA) where: Base-Base interactions energy: -316.476 where: short stacking energy: -141.544 Base-Backbone interact. energy: -0.068 local terms energy: -147.000540 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -37.152 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -448.508633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.508633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.624036 (E_RNA) where: Base-Base interactions energy: -312.405 where: short stacking energy: -122.452 Base-Backbone interact. energy: -0.136 local terms energy: -136.082855 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -27.379 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -425.085222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.085222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.123740 (E_RNA) where: Base-Base interactions energy: -285.552 where: short stacking energy: -120.985 Base-Backbone interact. energy: -0.055 local terms energy: -139.517647 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -34.288 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: 292 Temperature: 1.150000 Total energy: -360.639175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.639175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.756594 (E_RNA) where: Base-Base interactions energy: -232.851 where: short stacking energy: -111.656 Base-Backbone interact. energy: -0.610 local terms energy: -127.295352 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -28.515 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: 6 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -341.886384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.886384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.918774 (E_RNA) where: Base-Base interactions energy: -219.024 where: short stacking energy: -104.739 Base-Backbone interact. energy: -0.152 local terms energy: -122.742307 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -25.974 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -292.835541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.835541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.198274 (E_RNA) where: Base-Base interactions energy: -173.588 where: short stacking energy: -78.455 Base-Backbone interact. energy: -0.050 local terms energy: -119.560450 where: bonds (distance) C4'-P energy: -30.840 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -10.116 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -328.612823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.612823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.711576 (E_RNA) where: Base-Base interactions energy: -214.460 where: short stacking energy: -103.647 Base-Backbone interact. energy: -0.082 local terms energy: -114.169721 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -14.252 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -26.244 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -302.820151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.820151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.050696 (E_RNA) where: Base-Base interactions energy: -197.698 where: short stacking energy: -76.116 Base-Backbone interact. energy: -0.291 local terms energy: -105.061806 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -12.354 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: 1, replica: 10 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -478.056297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.056297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.604019 (E_RNA) where: Base-Base interactions energy: -318.775 where: short stacking energy: -139.963 Base-Backbone interact. energy: -1.465 local terms energy: -158.363594 where: bonds (distance) C4'-P energy: -32.288 bonds (distance) P-C4' energy: -35.699 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -40.215 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -475.251029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.251029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.495939 (E_RNA) where: Base-Base interactions energy: -326.830 where: short stacking energy: -138.211 Base-Backbone interact. energy: 0.556 local terms energy: -149.221408 where: bonds (distance) C4'-P energy: -30.971 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -38.745 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: 5 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -450.339429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.339429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.092611 (E_RNA) where: Base-Base interactions energy: -312.916 where: short stacking energy: -131.359 Base-Backbone interact. energy: -0.801 local terms energy: -137.375569 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -33.471 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -436.846396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.846396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.127891 (E_RNA) where: Base-Base interactions energy: -291.539 where: short stacking energy: -131.494 Base-Backbone interact. energy: -0.857 local terms energy: -144.732291 where: bonds (distance) C4'-P energy: -34.398 bonds (distance) P-C4' energy: -32.288 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -34.093 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -427.309301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.309301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.448112 (E_RNA) where: Base-Base interactions energy: -288.794 where: short stacking energy: -119.175 Base-Backbone interact. energy: -0.114 local terms energy: -138.540112 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -28.393 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: 6 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -354.279638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.279638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.340602 (E_RNA) where: Base-Base interactions energy: -222.189 where: short stacking energy: -98.360 Base-Backbone interact. energy: -0.300 local terms energy: -131.852086 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -20.899 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -344.872210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.872210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.083506 (E_RNA) where: Base-Base interactions energy: -223.557 where: short stacking energy: -102.186 Base-Backbone interact. energy: 0.252 local terms energy: -121.778416 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -31.046 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -27.805 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: 7 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -326.664258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.664258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.043939 (E_RNA) where: Base-Base interactions energy: -215.060 where: short stacking energy: -94.916 Base-Backbone interact. energy: -1.081 local terms energy: -110.903038 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -28.647 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: 2 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -298.132147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.132147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.277058 (E_RNA) where: Base-Base interactions energy: -192.509 where: short stacking energy: -94.311 Base-Backbone interact. energy: -0.549 local terms energy: -105.218893 where: bonds (distance) C4'-P energy: -17.024 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -21.512 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -308.939427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.939427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.019223 (E_RNA) where: Base-Base interactions energy: -192.666 where: short stacking energy: -83.024 Base-Backbone interact. energy: -0.394 local terms energy: -115.959879 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -31.930 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -15.045 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -486.690802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.690802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.005774 (E_RNA) where: Base-Base interactions energy: -328.928 where: short stacking energy: -135.619 Base-Backbone interact. energy: -0.288 local terms energy: -157.789581 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -33.520 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -39.998 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -468.785964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.785964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.474317 (E_RNA) where: Base-Base interactions energy: -315.496 where: short stacking energy: -139.340 Base-Backbone interact. energy: -0.515 local terms energy: -153.463059 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -32.149 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -46.344 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -455.676254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.676254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.152218 (E_RNA) where: Base-Base interactions energy: -305.589 where: short stacking energy: -135.958 Base-Backbone interact. energy: -0.032 local terms energy: -150.530980 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -36.499 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: 5 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -443.143456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.143456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.759621 (E_RNA) where: Base-Base interactions energy: -302.431 where: short stacking energy: -130.587 Base-Backbone interact. energy: -0.953 local terms energy: -140.376024 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -31.701 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -432.672501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.672501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.825793 (E_RNA) where: Base-Base interactions energy: -295.595 where: short stacking energy: -132.319 Base-Backbone interact. energy: -1.160 local terms energy: -136.071061 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -40.513 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -380.471872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.471872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.786754 (E_RNA) where: Base-Base interactions energy: -248.899 where: short stacking energy: -109.617 Base-Backbone interact. energy: -1.140 local terms energy: -130.747820 where: bonds (distance) C4'-P energy: -30.393 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -29.324 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -352.713339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.713339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.933988 (E_RNA) where: Base-Base interactions energy: -225.163 where: short stacking energy: -94.919 Base-Backbone interact. energy: -0.524 local terms energy: -127.246710 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -23.713 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -358.393713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.393713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.507327 (E_RNA) where: Base-Base interactions energy: -225.532 where: short stacking energy: -104.134 Base-Backbone interact. energy: 0.536 local terms energy: -133.510529 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -27.699 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -317.721768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.721768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.838514 (E_RNA) where: Base-Base interactions energy: -212.818 where: short stacking energy: -93.928 Base-Backbone interact. energy: -0.959 local terms energy: -104.060787 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -10.481 tors. eta vs tors. theta energy: -13.109 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -287.898722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.898722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.027570 (E_RNA) where: Base-Base interactions energy: -180.402 where: short stacking energy: -83.309 Base-Backbone interact. energy: -0.455 local terms energy: -107.170508 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -17.604 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: 295 Temperature: 0.900000 Total energy: -479.257794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.257794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.644264 (E_RNA) where: Base-Base interactions energy: -327.130 where: short stacking energy: -148.609 Base-Backbone interact. energy: -0.136 local terms energy: -152.378803 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -43.985 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -480.431739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.431739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.317507 (E_RNA) where: Base-Base interactions energy: -324.844 where: short stacking energy: -146.097 Base-Backbone interact. energy: -0.628 local terms energy: -155.845635 where: bonds (distance) C4'-P energy: -33.189 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -39.904 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -473.598173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.598173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.934904 (E_RNA) where: Base-Base interactions energy: -330.892 where: short stacking energy: -153.053 Base-Backbone interact. energy: 0.884 local terms energy: -143.926694 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -42.147 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -444.934147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.934147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.246478 (E_RNA) where: Base-Base interactions energy: -297.080 where: short stacking energy: -124.045 Base-Backbone interact. energy: -0.092 local terms energy: -148.074293 where: bonds (distance) C4'-P energy: -29.995 bonds (distance) P-C4' energy: -34.292 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -36.083 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -452.068665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.068665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.290029 (E_RNA) where: Base-Base interactions energy: -309.672 where: short stacking energy: -131.406 Base-Backbone interact. energy: 4.254 local terms energy: -146.871981 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -35.460 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -39.144 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -360.700840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.700840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.338261 (E_RNA) where: Base-Base interactions energy: -236.565 where: short stacking energy: -115.015 Base-Backbone interact. energy: 0.327 local terms energy: -125.099987 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -19.368 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -33.053 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -363.792169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.792169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.211155 (E_RNA) where: Base-Base interactions energy: -233.896 where: short stacking energy: -105.381 Base-Backbone interact. energy: -0.353 local terms energy: -129.962367 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -33.781 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: 8 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -346.296888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.296888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.459952 (E_RNA) where: Base-Base interactions energy: -222.377 where: short stacking energy: -104.159 Base-Backbone interact. energy: 0.124 local terms energy: -124.206888 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -25.731 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: 4 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -311.164902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.164902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.309257 (E_RNA) where: Base-Base interactions energy: -190.211 where: short stacking energy: -86.315 Base-Backbone interact. energy: 1.664 local terms energy: -122.762117 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -32.502 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -21.909 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -296.422574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.422574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.894176 (E_RNA) where: Base-Base interactions energy: -194.818 where: short stacking energy: -78.408 Base-Backbone interact. energy: -0.416 local terms energy: -101.660539 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -31.919 flat angles C4'-P-C4' energy: -23.234 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -11.147 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -486.811722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.811722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.386505 (E_RNA) where: Base-Base interactions energy: -330.055 where: short stacking energy: -149.027 Base-Backbone interact. energy: -0.415 local terms energy: -156.917360 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -46.596 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -475.204171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.204171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.564069 (E_RNA) where: Base-Base interactions energy: -309.182 where: short stacking energy: -136.963 Base-Backbone interact. energy: -0.544 local terms energy: -165.838062 where: bonds (distance) C4'-P energy: -31.323 bonds (distance) P-C4' energy: -33.803 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -44.189 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -476.902534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.902534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.187524 (E_RNA) where: Base-Base interactions energy: -325.336 where: short stacking energy: -146.672 Base-Backbone interact. energy: -1.023 local terms energy: -150.829115 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -32.708 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -40.093 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: 9 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -447.216349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.216349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.465290 (E_RNA) where: Base-Base interactions energy: -310.052 where: short stacking energy: -132.530 Base-Backbone interact. energy: -0.136 local terms energy: -137.277138 where: bonds (distance) C4'-P energy: -30.421 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -39.085 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: 5 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -455.031419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.031419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.261617 (E_RNA) where: Base-Base interactions energy: -300.023 where: short stacking energy: -129.393 Base-Backbone interact. energy: -0.816 local terms energy: -154.423386 where: bonds (distance) C4'-P energy: -34.333 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -34.933 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -39.907 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: 7 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -364.557537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.557537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.689799 (E_RNA) where: Base-Base interactions energy: -222.174 where: short stacking energy: -108.622 Base-Backbone interact. energy: -0.342 local terms energy: -142.173691 where: bonds (distance) C4'-P energy: -31.796 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -31.683 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: 296 Temperature: 1.200000 Total energy: -317.543277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.543277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.801216 (E_RNA) where: Base-Base interactions energy: -197.950 where: short stacking energy: -86.440 Base-Backbone interact. energy: -0.080 local terms energy: -119.771046 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -17.099 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: 8, replica: 6 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -350.263470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.263470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.375216 (E_RNA) where: Base-Base interactions energy: -213.988 where: short stacking energy: -99.059 Base-Backbone interact. energy: -0.085 local terms energy: -136.302690 where: bonds (distance) C4'-P energy: -31.170 bonds (distance) P-C4' energy: -33.181 flat angles C4'-P-C4' energy: -22.859 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -31.208 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -286.742146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.742146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.742146 (E_RNA) where: Base-Base interactions energy: -188.286 where: short stacking energy: -82.863 Base-Backbone interact. energy: -0.119 local terms energy: -98.337004 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -21.436 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -13.917 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: 4 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -294.752832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.752832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.807997 (E_RNA) where: Base-Base interactions energy: -186.212 where: short stacking energy: -86.396 Base-Backbone interact. energy: -1.013 local terms energy: -107.582711 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -13.927 tors. eta vs tors. theta energy: -14.468 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -488.030287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.030287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.517119 (E_RNA) where: Base-Base interactions energy: -324.582 where: short stacking energy: -133.191 Base-Backbone interact. energy: -0.246 local terms energy: -163.689356 where: bonds (distance) C4'-P energy: -30.053 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -34.392 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -43.208 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -476.323037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.323037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.579723 (E_RNA) where: Base-Base interactions energy: -310.661 where: short stacking energy: -139.937 Base-Backbone interact. energy: -1.202 local terms energy: -164.716675 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -35.083 flat angles C4'-P-C4' energy: -36.064 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -41.374 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: 10 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -464.755645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.755645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.998704 (E_RNA) where: Base-Base interactions energy: -321.285 where: short stacking energy: -127.163 Base-Backbone interact. energy: -1.881 local terms energy: -141.833406 where: bonds (distance) C4'-P energy: -30.378 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -34.929 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -449.004483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.004483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.201759 (E_RNA) where: Base-Base interactions energy: -296.224 where: short stacking energy: -137.537 Base-Backbone interact. energy: -0.999 local terms energy: -151.978420 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -43.876 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: 5 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -439.031149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.031149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.203397 (E_RNA) where: Base-Base interactions energy: -288.687 where: short stacking energy: -128.332 Base-Backbone interact. energy: -0.240 local terms energy: -150.276422 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -40.513 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: 7 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -353.469284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.469284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.857942 (E_RNA) where: Base-Base interactions energy: -236.826 where: short stacking energy: -107.320 Base-Backbone interact. energy: -0.150 local terms energy: -116.881923 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -24.933 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -324.361645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.361645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.461475 (E_RNA) where: Base-Base interactions energy: -212.545 where: short stacking energy: -83.605 Base-Backbone interact. energy: 1.858 local terms energy: -113.773574 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -14.660 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: 6 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -321.947333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.947333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.134323 (E_RNA) where: Base-Base interactions energy: -200.314 where: short stacking energy: -96.496 Base-Backbone interact. energy: -0.810 local terms energy: -121.010074 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -34.963 flat angles C4'-P-C4' energy: -16.514 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -23.064 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: 2 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -307.163041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.163041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.164705 (E_RNA) where: Base-Base interactions energy: -182.423 where: short stacking energy: -81.435 Base-Backbone interact. energy: 0.490 local terms energy: -125.231326 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -21.443 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: 4 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -300.442199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.442199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.806092 (E_RNA) where: Base-Base interactions energy: -177.926 where: short stacking energy: -85.492 Base-Backbone interact. energy: -0.776 local terms energy: -122.103827 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -32.124 flat angles C4'-P-C4' energy: -24.437 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -21.483 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -477.759336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.759336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.879168 (E_RNA) where: Base-Base interactions energy: -335.408 where: short stacking energy: -147.845 Base-Backbone interact. energy: 0.082 local terms energy: -142.553794 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -40.230 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -472.833186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.833186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.226357 (E_RNA) where: Base-Base interactions energy: -307.578 where: short stacking energy: -142.302 Base-Backbone interact. energy: -0.650 local terms energy: -164.997821 where: bonds (distance) C4'-P energy: -31.166 bonds (distance) P-C4' energy: -33.631 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -43.356 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: 9 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -454.271032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.271032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.282336 (E_RNA) where: Base-Base interactions energy: -306.453 where: short stacking energy: -136.372 Base-Backbone interact. energy: -0.324 local terms energy: -147.505908 where: bonds (distance) C4'-P energy: -31.577 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -36.129 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: 10 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -451.034584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.034584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.403825 (E_RNA) where: Base-Base interactions energy: -306.528 where: short stacking energy: -129.250 Base-Backbone interact. energy: -0.345 local terms energy: -144.530777 where: bonds (distance) C4'-P energy: -34.203 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -39.083 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -385.150425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.150425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.204181 (E_RNA) where: Base-Base interactions energy: -241.697 where: short stacking energy: -111.516 Base-Backbone interact. energy: -0.383 local terms energy: -143.124694 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -31.852 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: 298 Temperature: 1.150000 Total energy: -431.768363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.768363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.814900 (E_RNA) where: Base-Base interactions energy: -286.487 where: short stacking energy: -115.668 Base-Backbone interact. energy: -0.659 local terms energy: -144.669135 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -34.892 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -34.873 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: 8 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -334.775235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.775235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.868540 (E_RNA) where: Base-Base interactions energy: -204.380 where: short stacking energy: -101.359 Base-Backbone interact. energy: -0.083 local terms energy: -130.405259 where: bonds (distance) C4'-P energy: -30.198 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -30.703 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: 6 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -310.530067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.530067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.639341 (E_RNA) where: Base-Base interactions energy: -185.147 where: short stacking energy: -90.970 Base-Backbone interact. energy: -0.141 local terms energy: -125.351608 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -19.209 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: 4 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -295.940935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.940935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.102194 (E_RNA) where: Base-Base interactions energy: -176.609 where: short stacking energy: -82.850 Base-Backbone interact. energy: 0.701 local terms energy: -120.194870 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -22.535 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -291.179516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.179516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.278342 (E_RNA) where: Base-Base interactions energy: -176.936 where: short stacking energy: -71.874 Base-Backbone interact. energy: -0.455 local terms energy: -113.887298 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -14.440 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -485.619052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.619052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.876929 (E_RNA) where: Base-Base interactions energy: -320.429 where: short stacking energy: -146.560 Base-Backbone interact. energy: -0.131 local terms energy: -165.316163 where: bonds (distance) C4'-P energy: -31.800 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -35.987 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -44.995 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -460.424976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.424976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.778940 (E_RNA) where: Base-Base interactions energy: -314.893 where: short stacking energy: -140.902 Base-Backbone interact. energy: -1.574 local terms energy: -144.312093 where: bonds (distance) C4'-P energy: -31.235 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -36.838 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: 1 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -472.244813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.244813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.544946 (E_RNA) where: Base-Base interactions energy: -314.216 where: short stacking energy: -136.394 Base-Backbone interact. energy: -0.470 local terms energy: -157.858871 where: bonds (distance) C4'-P energy: -28.795 bonds (distance) P-C4' energy: -34.674 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -42.379 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: 10 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -447.477352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.477352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.906730 (E_RNA) where: Base-Base interactions energy: -308.479 where: short stacking energy: -127.530 Base-Backbone interact. energy: -1.320 local terms energy: -138.108306 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -35.030 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -376.061246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.061246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.274502 (E_RNA) where: Base-Base interactions energy: -255.881 where: short stacking energy: -110.232 Base-Backbone interact. energy: -0.680 local terms energy: -119.713568 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -24.193 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: 5 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -432.443583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.443583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.586239 (E_RNA) where: Base-Base interactions energy: -295.391 where: short stacking energy: -124.083 Base-Backbone interact. energy: 0.983 local terms energy: -138.177848 where: bonds (distance) C4'-P energy: -31.430 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -33.097 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: 8 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -333.600313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.600313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.657528 (E_RNA) where: Base-Base interactions energy: -210.967 where: short stacking energy: -98.873 Base-Backbone interact. energy: -0.357 local terms energy: -122.333722 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -23.526 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -326.382091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.382091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.876884 (E_RNA) where: Base-Base interactions energy: -199.986 where: short stacking energy: -101.095 Base-Backbone interact. energy: -0.544 local terms energy: -126.347322 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -27.532 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -315.796738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.796738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.127485 (E_RNA) where: Base-Base interactions energy: -195.760 where: short stacking energy: -72.213 Base-Backbone interact. energy: -0.372 local terms energy: -119.996393 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -18.209 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -279.228542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.228542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.427215 (E_RNA) where: Base-Base interactions energy: -172.229 where: short stacking energy: -79.474 Base-Backbone interact. energy: -0.268 local terms energy: -106.930490 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -18.686 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -14.094 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: 3 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -489.558813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.558813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.155252 (E_RNA) where: Base-Base interactions energy: -333.847 where: short stacking energy: -150.409 Base-Backbone interact. energy: -1.525 local terms energy: -154.783126 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -41.566 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: 2, replica: 9 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -468.387224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.387224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.652876 (E_RNA) where: Base-Base interactions energy: -313.410 where: short stacking energy: -134.803 Base-Backbone interact. energy: 0.024 local terms energy: -155.266678 where: bonds (distance) C4'-P energy: -32.793 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -37.786 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -450.908129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.908129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.939500 (E_RNA) where: Base-Base interactions energy: -305.907 where: short stacking energy: -141.698 Base-Backbone interact. energy: 2.582 local terms energy: -147.613801 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -33.635 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -39.377 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: 1 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -450.579710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.579710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.902291 (E_RNA) where: Base-Base interactions energy: -298.455 where: short stacking energy: -121.103 Base-Backbone interact. energy: 0.552 local terms energy: -152.999337 where: bonds (distance) C4'-P energy: -29.730 bonds (distance) P-C4' energy: -33.069 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -40.494 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -415.391240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.391240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.453676 (E_RNA) where: Base-Base interactions energy: -286.679 where: short stacking energy: -125.290 Base-Backbone interact. energy: 0.186 local terms energy: -128.960623 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -34.137 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -398.442357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.442357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.906156 (E_RNA) where: Base-Base interactions energy: -268.310 where: short stacking energy: -111.635 Base-Backbone interact. energy: -0.529 local terms energy: -130.067101 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -28.071 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -351.870826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.870826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.999257 (E_RNA) where: Base-Base interactions energy: -217.477 where: short stacking energy: -95.631 Base-Backbone interact. energy: -0.926 local terms energy: -133.596116 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -24.341 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: 300 Temperature: 1.250000 Total energy: -328.422786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.422786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.495148 (E_RNA) where: Base-Base interactions energy: -208.125 where: short stacking energy: -101.888 Base-Backbone interact. energy: -0.865 local terms energy: -119.505134 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -21.962 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -345.608446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.608446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.971293 (E_RNA) where: Base-Base interactions energy: -209.066 where: short stacking energy: -88.413 Base-Backbone interact. energy: -0.174 local terms energy: -136.731456 where: bonds (distance) C4'-P energy: -31.320 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -26.020 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -337.676265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.676265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.888461 (E_RNA) where: Base-Base interactions energy: -214.009 where: short stacking energy: -102.863 Base-Backbone interact. energy: -0.081 local terms energy: -123.798891 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -32.291 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -481.597473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.597473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.936430 (E_RNA) where: Base-Base interactions energy: -323.913 where: short stacking energy: -136.159 Base-Backbone interact. energy: -0.626 local terms energy: -157.397811 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -31.964 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -42.973 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -483.418681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.418681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.968164 (E_RNA) where: Base-Base interactions energy: -326.161 where: short stacking energy: -149.591 Base-Backbone interact. energy: -0.589 local terms energy: -157.218713 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -46.540 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: 3, replica: 10 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -451.463021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.463021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.915790 (E_RNA) where: Base-Base interactions energy: -303.491 where: short stacking energy: -140.859 Base-Backbone interact. energy: -1.042 local terms energy: -147.383307 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -38.436 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -436.078731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.078731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.362374 (E_RNA) where: Base-Base interactions energy: -293.717 where: short stacking energy: -122.933 Base-Backbone interact. energy: -0.005 local terms energy: -142.640713 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -34.580 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -407.812739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.812739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.129598 (E_RNA) where: Base-Base interactions energy: -269.727 where: short stacking energy: -117.623 Base-Backbone interact. energy: 0.360 local terms energy: -138.762713 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -33.699 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: 4 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -369.209274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.209274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.242901 (E_RNA) where: Base-Base interactions energy: -240.658 where: short stacking energy: -109.683 Base-Backbone interact. energy: -0.169 local terms energy: -128.415710 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -24.736 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: 7 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -358.132931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.132931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.405110 (E_RNA) where: Base-Base interactions energy: -242.546 where: short stacking energy: -120.157 Base-Backbone interact. energy: -0.760 local terms energy: -115.098428 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -23.626 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: 2 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -330.307908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.307908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.763943 (E_RNA) where: Base-Base interactions energy: -219.340 where: short stacking energy: -107.553 Base-Backbone interact. energy: -0.288 local terms energy: -111.135989 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -21.467 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -319.713813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.713813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.761671 (E_RNA) where: Base-Base interactions energy: -202.614 where: short stacking energy: -98.524 Base-Backbone interact. energy: -0.466 local terms energy: -116.681152 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -22.948 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: 6 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -291.956835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.956835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.052686 (E_RNA) where: Base-Base interactions energy: -196.596 where: short stacking energy: -76.883 Base-Backbone interact. energy: -0.875 local terms energy: -94.581916 where: bonds (distance) C4'-P energy: -7.073 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -14.121 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -483.237261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.237261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.647155 (E_RNA) where: Base-Base interactions energy: -325.708 where: short stacking energy: -143.392 Base-Backbone interact. energy: -0.615 local terms energy: -157.324257 where: bonds (distance) C4'-P energy: -32.656 bonds (distance) P-C4' energy: -33.862 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -43.578 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -469.508818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.508818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.694034 (E_RNA) where: Base-Base interactions energy: -316.671 where: short stacking energy: -140.655 Base-Backbone interact. energy: -0.402 local terms energy: -152.621229 where: bonds (distance) C4'-P energy: -30.390 bonds (distance) P-C4' energy: -32.616 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -41.278 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: 1 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -450.836024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.836024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.994505 (E_RNA) where: Base-Base interactions energy: -304.151 where: short stacking energy: -126.342 Base-Backbone interact. energy: -0.978 local terms energy: -145.866036 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -40.256 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -439.241046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.241046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.619056 (E_RNA) where: Base-Base interactions energy: -301.949 where: short stacking energy: -128.388 Base-Backbone interact. energy: -0.136 local terms energy: -137.534182 where: bonds (distance) C4'-P energy: -33.121 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -34.617 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -28.396 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -427.794293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.794293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.475954 (E_RNA) where: Base-Base interactions energy: -287.374 where: short stacking energy: -122.639 Base-Backbone interact. energy: -1.873 local terms energy: -139.229210 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -36.766 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: 6, replica: 4 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -386.781675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.781675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.821102 (E_RNA) where: Base-Base interactions energy: -255.487 where: short stacking energy: -109.733 Base-Backbone interact. energy: -0.172 local terms energy: -131.162422 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -30.384 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: 2 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -374.594243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.594243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.508385 (E_RNA) where: Base-Base interactions energy: -246.371 where: short stacking energy: -104.792 Base-Backbone interact. energy: 0.936 local terms energy: -130.073416 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -25.187 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -308.592877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.592877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.677047 (E_RNA) where: Base-Base interactions energy: -192.824 where: short stacking energy: -96.036 Base-Backbone interact. energy: -0.489 local terms energy: -115.363654 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -24.805 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -330.688032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.688032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.899502 (E_RNA) where: Base-Base interactions energy: -214.497 where: short stacking energy: -89.667 Base-Backbone interact. energy: 1.214 local terms energy: -117.616440 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -23.083 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: 6 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -295.510626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.510626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.376306 (E_RNA) where: Base-Base interactions energy: -188.433 where: short stacking energy: -72.036 Base-Backbone interact. energy: -0.495 local terms energy: -107.448576 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -25.154 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -10.075 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -473.756725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.756725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.221676 (E_RNA) where: Base-Base interactions energy: -317.356 where: short stacking energy: -125.062 Base-Backbone interact. energy: -0.227 local terms energy: -156.638645 where: bonds (distance) C4'-P energy: -32.845 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -43.967 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: 1 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -474.534270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.534270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.838902 (E_RNA) where: Base-Base interactions energy: -312.331 where: short stacking energy: -140.131 Base-Backbone interact. energy: -0.254 local terms energy: -162.254315 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -31.898 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -44.354 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: 9 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -451.428219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.428219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.532740 (E_RNA) where: Base-Base interactions energy: -303.559 where: short stacking energy: -131.013 Base-Backbone interact. energy: -0.121 local terms energy: -147.851998 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -41.420 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: 303 Temperature: 1.050000 Total energy: -444.795500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.795500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.585270 (E_RNA) where: Base-Base interactions energy: -297.910 where: short stacking energy: -121.402 Base-Backbone interact. energy: -3.245 local terms energy: -144.429922 where: bonds (distance) C4'-P energy: -32.718 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -36.848 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -434.863044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.863044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.038909 (E_RNA) where: Base-Base interactions energy: -297.105 where: short stacking energy: -129.876 Base-Backbone interact. energy: 0.060 local terms energy: -137.994202 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -39.579 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: 2 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -370.439029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.439029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.880230 (E_RNA) where: Base-Base interactions energy: -245.145 where: short stacking energy: -105.161 Base-Backbone interact. energy: -0.713 local terms energy: -125.023047 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -22.289 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -374.753373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.753373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.390768 (E_RNA) where: Base-Base interactions energy: -245.740 where: short stacking energy: -117.229 Base-Backbone interact. energy: -0.068 local terms energy: -129.581987 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -35.870 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: 8 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -310.960616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.960616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.303371 (E_RNA) where: Base-Base interactions energy: -196.187 where: short stacking energy: -95.137 Base-Backbone interact. energy: -0.508 local terms energy: -114.607539 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -21.370 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -304.888489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.888489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.094729 (E_RNA) where: Base-Base interactions energy: -195.105 where: short stacking energy: -87.928 Base-Backbone interact. energy: -0.447 local terms energy: -109.542235 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -15.940 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -320.037606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.037606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.407872 (E_RNA) where: Base-Base interactions energy: -203.374 where: short stacking energy: -91.952 Base-Backbone interact. energy: 0.145 local terms energy: -117.178783 where: bonds (distance) C4'-P energy: -31.167 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -17.500 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -23.501 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -476.995386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.995386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.646866 (E_RNA) where: Base-Base interactions energy: -321.060 where: short stacking energy: -143.235 Base-Backbone interact. energy: -0.172 local terms energy: -156.415000 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -35.113 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -46.837 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -466.432433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.432433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.480693 (E_RNA) where: Base-Base interactions energy: -315.489 where: short stacking energy: -145.429 Base-Backbone interact. energy: -0.247 local terms energy: -150.744100 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -45.560 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: 304 Temperature: 1.000000 Total energy: -480.347738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.347738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.584036 (E_RNA) where: Base-Base interactions energy: -316.714 where: short stacking energy: -135.786 Base-Backbone interact. energy: -0.320 local terms energy: -163.549569 where: bonds (distance) C4'-P energy: -31.010 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -41.402 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: 10 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -449.811909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.811909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.293675 (E_RNA) where: Base-Base interactions energy: -300.379 where: short stacking energy: -127.311 Base-Backbone interact. energy: -0.128 local terms energy: -149.786153 where: bonds (distance) C4'-P energy: -33.981 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -36.764 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -31.065 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -432.530368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.530368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.934123 (E_RNA) where: Base-Base interactions energy: -293.573 where: short stacking energy: -126.137 Base-Backbone interact. energy: -0.355 local terms energy: -139.005518 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -25.453 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -38.320 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: 2 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -360.834184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.834184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.037808 (E_RNA) where: Base-Base interactions energy: -241.979 where: short stacking energy: -115.494 Base-Backbone interact. energy: -0.094 local terms energy: -118.964280 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -20.543 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -35.031 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -369.621850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.621850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.812363 (E_RNA) where: Base-Base interactions energy: -252.411 where: short stacking energy: -119.911 Base-Backbone interact. energy: -0.034 local terms energy: -117.367194 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -22.766 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -33.283 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -316.483865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.483865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.676261 (E_RNA) where: Base-Base interactions energy: -202.354 where: short stacking energy: -98.300 Base-Backbone interact. energy: -0.206 local terms energy: -114.116408 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -9.808 tors. eta vs tors. theta energy: -24.018 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -321.984524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.984524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.021850 (E_RNA) where: Base-Base interactions energy: -203.874 where: short stacking energy: -92.008 Base-Backbone interact. energy: -0.604 local terms energy: -117.544038 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -22.698 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -23.883 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: 7 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -306.594239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.594239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.890995 (E_RNA) where: Base-Base interactions energy: -193.309 where: short stacking energy: -79.610 Base-Backbone interact. energy: -0.687 local terms energy: -112.894883 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -21.080 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: 305 Temperature: 0.900000 Total energy: -489.471305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.471305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.854788 (E_RNA) where: Base-Base interactions energy: -323.784 where: short stacking energy: -148.927 Base-Backbone interact. energy: -0.108 local terms energy: -165.963449 where: bonds (distance) C4'-P energy: -32.028 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -49.447 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: 2, replica: 9 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -481.206009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.206009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.300522 (E_RNA) where: Base-Base interactions energy: -334.669 where: short stacking energy: -119.094 Base-Backbone interact. energy: 0.454 local terms energy: -147.085870 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -33.930 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: 305 Temperature: 1.000000 Total energy: -461.917235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.917235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.944928 (E_RNA) where: Base-Base interactions energy: -322.180 where: short stacking energy: -128.597 Base-Backbone interact. energy: -0.070 local terms energy: -139.695405 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -32.575 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -468.076193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.076193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.590072 (E_RNA) where: Base-Base interactions energy: -330.681 where: short stacking energy: -129.195 Base-Backbone interact. energy: -0.030 local terms energy: -137.879799 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -34.046 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -442.137800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.137800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.450764 (E_RNA) where: Base-Base interactions energy: -293.481 where: short stacking energy: -131.353 Base-Backbone interact. energy: -0.014 local terms energy: -148.955615 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -39.563 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -385.209411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.209411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.403874 (E_RNA) where: Base-Base interactions energy: -258.811 where: short stacking energy: -123.748 Base-Backbone interact. energy: -0.460 local terms energy: -126.133417 where: bonds (distance) C4'-P energy: -17.076 bonds (distance) P-C4' energy: -31.455 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -34.781 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -316.287803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.287803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.481527 (E_RNA) where: Base-Base interactions energy: -201.979 where: short stacking energy: -98.960 Base-Backbone interact. energy: -0.201 local terms energy: -114.301636 where: bonds (distance) C4'-P energy: -14.568 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -26.561 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -352.891992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.891992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.559367 (E_RNA) where: Base-Base interactions energy: -220.632 where: short stacking energy: -111.252 Base-Backbone interact. energy: -0.184 local terms energy: -132.742904 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -27.725 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -306.000415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.000415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.103605 (E_RNA) where: Base-Base interactions energy: -194.477 where: short stacking energy: -76.079 Base-Backbone interact. energy: -0.416 local terms energy: -111.211107 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -35.862 flat angles P-C4'-P energy: -10.387 tors. eta vs tors. theta energy: -13.375 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: 305 Temperature: 1.350000 Total energy: -311.860773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.860773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.946012 (E_RNA) where: Base-Base interactions energy: -200.815 where: short stacking energy: -81.805 Base-Backbone interact. energy: -0.148 local terms energy: -110.982850 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -19.029 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: 306 Temperature: 0.900000 Total energy: -491.204723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.204723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.943671 (E_RNA) where: Base-Base interactions energy: -324.586 where: short stacking energy: -150.523 Base-Backbone interact. energy: 0.402 local terms energy: -167.760100 where: bonds (distance) C4'-P energy: -31.306 bonds (distance) P-C4' energy: -31.155 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -49.641 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -480.431473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.431473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.063065 (E_RNA) where: Base-Base interactions energy: -339.272 where: short stacking energy: -136.417 Base-Backbone interact. energy: 2.519 local terms energy: -144.310129 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -38.535 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -475.252875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.252875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.440913 (E_RNA) where: Base-Base interactions energy: -314.293 where: short stacking energy: -129.481 Base-Backbone interact. energy: -0.515 local terms energy: -160.633002 where: bonds (distance) C4'-P energy: -34.423 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -34.593 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -42.124 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: 10 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -435.081770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.081770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.743879 (E_RNA) where: Base-Base interactions energy: -286.885 where: short stacking energy: -134.347 Base-Backbone interact. energy: -0.329 local terms energy: -148.529765 where: bonds (distance) C4'-P energy: -31.616 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -35.521 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -426.135418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.135418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.791104 (E_RNA) where: Base-Base interactions energy: -292.639 where: short stacking energy: -120.797 Base-Backbone interact. energy: 1.592 local terms energy: -135.744252 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -35.001 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -395.721438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.721438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.259216 (E_RNA) where: Base-Base interactions energy: -258.849 where: short stacking energy: -124.197 Base-Backbone interact. energy: -0.189 local terms energy: -137.220764 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -34.560 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -33.520 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -382.136813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.136813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.967409 (E_RNA) where: Base-Base interactions energy: -255.199 where: short stacking energy: -118.086 Base-Backbone interact. energy: -0.085 local terms energy: -127.683409 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -26.224 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -332.894560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.894560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.479607 (E_RNA) where: Base-Base interactions energy: -212.149 where: short stacking energy: -90.850 Base-Backbone interact. energy: -1.449 local terms energy: -119.881592 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: -25.943 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -290.587634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.587634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.070717 (E_RNA) where: Base-Base interactions energy: -180.913 where: short stacking energy: -86.307 Base-Backbone interact. energy: -0.946 local terms energy: -109.211219 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -13.791 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: 7 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -325.655600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.655600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.969423 (E_RNA) where: Base-Base interactions energy: -206.581 where: short stacking energy: -90.952 Base-Backbone interact. energy: -0.584 local terms energy: -118.804279 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -22.619 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -28.945 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -480.076276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.076276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.219733 (E_RNA) where: Base-Base interactions energy: -318.814 where: short stacking energy: -149.709 Base-Backbone interact. energy: -0.312 local terms energy: -161.094182 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -32.824 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -47.684 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: 9 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -497.244497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.244497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.997933 (E_RNA) where: Base-Base interactions energy: -348.814 where: short stacking energy: -135.561 Base-Backbone interact. energy: -0.578 local terms energy: -148.606218 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -37.358 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: 3, replica: 3 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -472.322477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.322477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.005640 (E_RNA) where: Base-Base interactions energy: -308.256 where: short stacking energy: -137.162 Base-Backbone interact. energy: -0.310 local terms energy: -164.439340 where: bonds (distance) C4'-P energy: -33.814 bonds (distance) P-C4' energy: -33.776 flat angles C4'-P-C4' energy: -35.053 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -36.792 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -448.799899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.799899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.027101 (E_RNA) where: Base-Base interactions energy: -300.715 where: short stacking energy: -128.317 Base-Backbone interact. energy: -0.335 local terms energy: -147.977899 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -35.459 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -36.954 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: 10 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -421.449125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.449125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.635240 (E_RNA) where: Base-Base interactions energy: -295.773 where: short stacking energy: -124.795 Base-Backbone interact. energy: 0.746 local terms energy: -126.608157 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -33.745 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -386.580588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.580588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.824827 (E_RNA) where: Base-Base interactions energy: -249.808 where: short stacking energy: -110.131 Base-Backbone interact. energy: -0.556 local terms energy: -136.460794 where: bonds (distance) C4'-P energy: -35.392 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -31.013 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -389.460000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.460000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.666787 (E_RNA) where: Base-Base interactions energy: -254.446 where: short stacking energy: -123.768 Base-Backbone interact. energy: -0.817 local terms energy: -134.404490 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -39.633 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: 8 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -327.215167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.215167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.496590 (E_RNA) where: Base-Base interactions energy: -191.227 where: short stacking energy: -84.979 Base-Backbone interact. energy: -0.285 local terms energy: -135.984357 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -23.449 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -305.753866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.753866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.254776 (E_RNA) where: Base-Base interactions energy: -188.828 where: short stacking energy: -83.615 Base-Backbone interact. energy: -0.225 local terms energy: -117.202168 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -20.063 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: 7 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -308.137771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.137771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.188636 (E_RNA) where: Base-Base interactions energy: -190.557 where: short stacking energy: -69.362 Base-Backbone interact. energy: -0.722 local terms energy: -116.909528 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -22.002 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -494.948704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.948704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.081629 (E_RNA) where: Base-Base interactions energy: -343.619 where: short stacking energy: -142.274 Base-Backbone interact. energy: -0.205 local terms energy: -151.256829 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -43.325 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -486.685543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.685543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.704449 (E_RNA) where: Base-Base interactions energy: -324.435 where: short stacking energy: -143.877 Base-Backbone interact. energy: -0.472 local terms energy: -162.798115 where: bonds (distance) C4'-P energy: -35.444 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -34.780 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -42.558 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: 3, replica: 5 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -458.344045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.344045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.635788 (E_RNA) where: Base-Base interactions energy: -316.721 where: short stacking energy: -141.712 Base-Backbone interact. energy: -0.294 local terms energy: -141.620383 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -39.544 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: 4, replica: 3 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -455.034574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.034574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.326864 (E_RNA) where: Base-Base interactions energy: -301.279 where: short stacking energy: -143.207 Base-Backbone interact. energy: -0.434 local terms energy: -153.614154 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -44.079 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -406.120032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.120032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.418684 (E_RNA) where: Base-Base interactions energy: -268.223 where: short stacking energy: -112.143 Base-Backbone interact. energy: -0.107 local terms energy: -138.088759 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -32.880 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -29.714 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -441.463492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.463492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.812446 (E_RNA) where: Base-Base interactions energy: -310.334 where: short stacking energy: -135.986 Base-Backbone interact. energy: -0.020 local terms energy: -131.458084 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -40.013 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -395.965802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.965802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.404643 (E_RNA) where: Base-Base interactions energy: -251.495 where: short stacking energy: -115.367 Base-Backbone interact. energy: 0.116 local terms energy: -145.025995 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -33.520 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -377.130964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.130964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.240321 (E_RNA) where: Base-Base interactions energy: -256.728 where: short stacking energy: -113.348 Base-Backbone interact. energy: 1.618 local terms energy: -122.130018 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -28.010 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: 4 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -309.285242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.285242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.355008 (E_RNA) where: Base-Base interactions energy: -209.393 where: short stacking energy: -87.489 Base-Backbone interact. energy: -1.067 local terms energy: -98.894938 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: -17.627 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: 7 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -313.025518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.025518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.791090 (E_RNA) where: Base-Base interactions energy: -207.730 where: short stacking energy: -92.897 Base-Backbone interact. energy: 1.494 local terms energy: -107.554347 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -15.389 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -497.656580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.656580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.768939 (E_RNA) where: Base-Base interactions energy: -339.979 where: short stacking energy: -154.465 Base-Backbone interact. energy: -0.175 local terms energy: -157.614335 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -31.963 flat angles C4'-P-C4' energy: -34.600 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -45.836 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -478.523459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.523459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.190090 (E_RNA) where: Base-Base interactions energy: -314.655 where: short stacking energy: -150.008 Base-Backbone interact. energy: -1.596 local terms energy: -162.939403 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -33.724 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -43.296 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: 3, replica: 1 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -463.523352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.523352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.656601 (E_RNA) where: Base-Base interactions energy: -307.761 where: short stacking energy: -138.066 Base-Backbone interact. energy: -1.105 local terms energy: -154.790468 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -43.962 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -451.905982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.905982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.189683 (E_RNA) where: Base-Base interactions energy: -311.853 where: short stacking energy: -140.630 Base-Backbone interact. energy: -0.751 local terms energy: -139.586089 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -40.497 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -391.464117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.464117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.191848 (E_RNA) where: Base-Base interactions energy: -259.657 where: short stacking energy: -119.471 Base-Backbone interact. energy: -0.443 local terms energy: -132.091595 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -32.371 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -407.564387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.564387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.672488 (E_RNA) where: Base-Base interactions energy: -278.995 where: short stacking energy: -117.832 Base-Backbone interact. energy: 1.123 local terms energy: -129.800969 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -35.139 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -30.191 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -392.825830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.825830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.154365 (E_RNA) where: Base-Base interactions energy: -264.976 where: short stacking energy: -104.702 Base-Backbone interact. energy: 1.788 local terms energy: -129.966754 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -29.394 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -361.336312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.336312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.353008 (E_RNA) where: Base-Base interactions energy: -239.065 where: short stacking energy: -103.171 Base-Backbone interact. energy: -0.660 local terms energy: -121.628237 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -29.251 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: 9, replica: 4 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -297.175914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.175914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.321298 (E_RNA) where: Base-Base interactions energy: -181.382 where: short stacking energy: -84.558 Base-Backbone interact. energy: -0.380 local terms energy: -115.559099 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -20.027 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -293.642106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.642106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.893173 (E_RNA) where: Base-Base interactions energy: -191.207 where: short stacking energy: -87.397 Base-Backbone interact. energy: 1.106 local terms energy: -103.792532 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: -10.870 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: 9 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -496.088046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.088046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.709264 (E_RNA) where: Base-Base interactions energy: -346.480 where: short stacking energy: -145.211 Base-Backbone interact. energy: -0.127 local terms energy: -150.102179 where: bonds (distance) C4'-P energy: -31.438 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -44.071 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: 2, replica: 5 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -470.186190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.186190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.478148 (E_RNA) where: Base-Base interactions energy: -315.967 where: short stacking energy: -146.409 Base-Backbone interact. energy: 0.389 local terms energy: -154.900236 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -44.233 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: 3 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -465.899208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.899208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.503076 (E_RNA) where: Base-Base interactions energy: -310.560 where: short stacking energy: -138.332 Base-Backbone interact. energy: -1.009 local terms energy: -154.934567 where: bonds (distance) C4'-P energy: -31.734 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -39.948 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -450.034121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.034121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.436071 (E_RNA) where: Base-Base interactions energy: -304.452 where: short stacking energy: -134.816 Base-Backbone interact. energy: -0.110 local terms energy: -145.873589 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -34.600 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -38.123 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: 2 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -422.618563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.618563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.745508 (E_RNA) where: Base-Base interactions energy: -286.723 where: short stacking energy: -116.959 Base-Backbone interact. energy: -0.681 local terms energy: -135.342095 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -37.148 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -28.245 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: 310 Temperature: 1.150000 Total energy: -387.403026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.403026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.916903 (E_RNA) where: Base-Base interactions energy: -250.081 where: short stacking energy: -102.398 Base-Backbone interact. energy: -0.924 local terms energy: -136.912570 where: bonds (distance) C4'-P energy: -29.718 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -30.554 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -389.185468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.185468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.335849 (E_RNA) where: Base-Base interactions energy: -247.844 where: short stacking energy: -112.714 Base-Backbone interact. energy: -0.584 local terms energy: -140.908296 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -35.107 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -362.349003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.349003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.583928 (E_RNA) where: Base-Base interactions energy: -232.056 where: short stacking energy: -96.618 Base-Backbone interact. energy: -0.105 local terms energy: -130.422236 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -29.216 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -312.721113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.721113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.808923 (E_RNA) where: Base-Base interactions energy: -196.375 where: short stacking energy: -86.389 Base-Backbone interact. energy: -0.856 local terms energy: -115.577915 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -16.950 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -24.920 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: 4 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -291.087142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.087142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.451542 (E_RNA) where: Base-Base interactions energy: -190.045 where: short stacking energy: -71.048 Base-Backbone interact. energy: 1.176 local terms energy: -102.583088 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -11.165 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -494.881873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.881873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.168679 (E_RNA) where: Base-Base interactions energy: -333.815 where: short stacking energy: -142.353 Base-Backbone interact. energy: -0.027 local terms energy: -161.326521 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -35.525 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -43.262 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -475.510537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.510537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.745485 (E_RNA) where: Base-Base interactions energy: -321.356 where: short stacking energy: -141.343 Base-Backbone interact. energy: -0.093 local terms energy: -154.296988 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -32.963 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -38.417 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -461.123866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.123866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.500026 (E_RNA) where: Base-Base interactions energy: -302.662 where: short stacking energy: -140.893 Base-Backbone interact. energy: -0.049 local terms energy: -158.789687 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -39.017 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -40.418 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -446.849962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.849962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.981160 (E_RNA) where: Base-Base interactions energy: -306.868 where: short stacking energy: -128.789 Base-Backbone interact. energy: -0.178 local terms energy: -139.935193 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -34.984 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: 2 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -434.310518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.310518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.538838 (E_RNA) where: Base-Base interactions energy: -291.362 where: short stacking energy: -126.320 Base-Backbone interact. energy: -0.090 local terms energy: -143.086669 where: bonds (distance) C4'-P energy: -30.372 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -35.401 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -401.841805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.841805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.055451 (E_RNA) where: Base-Base interactions energy: -275.263 where: short stacking energy: -116.864 Base-Backbone interact. energy: -0.668 local terms energy: -126.124488 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -24.680 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -385.815044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.815044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.272271 (E_RNA) where: Base-Base interactions energy: -265.171 where: short stacking energy: -107.585 Base-Backbone interact. energy: 2.935 local terms energy: -124.036672 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -33.925 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: 8, replica: 8 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -333.800315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.800315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.035260 (E_RNA) where: Base-Base interactions energy: -209.240 where: short stacking energy: -95.221 Base-Backbone interact. energy: -0.765 local terms energy: -124.029922 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -23.315 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -318.161554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.161554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.510981 (E_RNA) where: Base-Base interactions energy: -206.132 where: short stacking energy: -86.097 Base-Backbone interact. energy: -0.939 local terms energy: -111.440870 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -21.610 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -325.449666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.449666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.657130 (E_RNA) where: Base-Base interactions energy: -209.167 where: short stacking energy: -98.777 Base-Backbone interact. energy: -0.107 local terms energy: -116.383112 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: -23.778 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: 1, replica: 3 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -489.966082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.966082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.481759 (E_RNA) where: Base-Base interactions energy: -330.906 where: short stacking energy: -146.870 Base-Backbone interact. energy: -0.977 local terms energy: -158.598063 where: bonds (distance) C4'-P energy: -33.067 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -41.884 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: 2, replica: 9 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -488.013166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.013166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.299487 (E_RNA) where: Base-Base interactions energy: -318.443 where: short stacking energy: -144.768 Base-Backbone interact. energy: -0.093 local terms energy: -169.763337 where: bonds (distance) C4'-P energy: -36.784 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -46.869 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -466.744576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.744576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.239118 (E_RNA) where: Base-Base interactions energy: -313.350 where: short stacking energy: -137.963 Base-Backbone interact. energy: -1.416 local terms energy: -152.472909 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -32.499 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -34.276 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -451.957000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.957000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.198095 (E_RNA) where: Base-Base interactions energy: -307.660 where: short stacking energy: -133.880 Base-Backbone interact. energy: -0.107 local terms energy: -144.431315 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -36.695 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: 2 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -430.148661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.148661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.262178 (E_RNA) where: Base-Base interactions energy: -292.622 where: short stacking energy: -129.381 Base-Backbone interact. energy: -0.123 local terms energy: -138.516880 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -18.313 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -36.362 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: 6, replica: 6 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -411.124640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.124640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.207462 (E_RNA) where: Base-Base interactions energy: -287.327 where: short stacking energy: -110.955 Base-Backbone interact. energy: -1.235 local terms energy: -122.645462 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -17.261 flat angles C4'-P-C4' energy: -36.325 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -32.612 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: 10 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -400.486224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.486224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.700309 (E_RNA) where: Base-Base interactions energy: -260.007 where: short stacking energy: -125.416 Base-Backbone interact. energy: -0.484 local terms energy: -140.209308 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -34.536 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -345.768802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.768802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.893698 (E_RNA) where: Base-Base interactions energy: -225.821 where: short stacking energy: -102.331 Base-Backbone interact. energy: 0.149 local terms energy: -120.221147 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -19.298 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -327.467448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.467448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.820836 (E_RNA) where: Base-Base interactions energy: -213.360 where: short stacking energy: -91.064 Base-Backbone interact. energy: -0.541 local terms energy: -113.920365 where: bonds (distance) C4'-P energy: -27.785 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -19.152 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -19.661 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -286.476392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.476392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.744248 (E_RNA) where: Base-Base interactions energy: -177.615 where: short stacking energy: -74.623 Base-Backbone interact. energy: -0.557 local terms energy: -108.572321 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -18.959 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -474.546469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.546469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.635458 (E_RNA) where: Base-Base interactions energy: -318.981 where: short stacking energy: -140.245 Base-Backbone interact. energy: -0.887 local terms energy: -154.768360 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -39.788 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -441.409969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.409969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.629713 (E_RNA) where: Base-Base interactions energy: -283.099 where: short stacking energy: -146.822 Base-Backbone interact. energy: -0.832 local terms energy: -157.698205 where: bonds (distance) C4'-P energy: -31.754 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -35.237 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -42.628 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: 9 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -477.749808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.749808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.912171 (E_RNA) where: Base-Base interactions energy: -322.436 where: short stacking energy: -144.960 Base-Backbone interact. energy: -1.443 local terms energy: -154.033245 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -44.826 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: 5 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -464.232044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.232044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.360864 (E_RNA) where: Base-Base interactions energy: -301.120 where: short stacking energy: -140.073 Base-Backbone interact. energy: -0.248 local terms energy: -162.993407 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -34.431 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -45.644 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: 2 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -420.366558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.366558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.417108 (E_RNA) where: Base-Base interactions energy: -276.967 where: short stacking energy: -120.640 Base-Backbone interact. energy: -0.267 local terms energy: -143.183338 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -34.114 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: 10 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -391.730957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.730957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.791998 (E_RNA) where: Base-Base interactions energy: -265.685 where: short stacking energy: -117.376 Base-Backbone interact. energy: 2.403 local terms energy: -128.509247 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -32.168 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -337.644726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.644726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.652752 (E_RNA) where: Base-Base interactions energy: -211.330 where: short stacking energy: -96.685 Base-Backbone interact. energy: -0.761 local terms energy: -125.562399 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -26.939 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: 4 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -321.986254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.986254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.362001 (E_RNA) where: Base-Base interactions energy: -209.507 where: short stacking energy: -99.587 Base-Backbone interact. energy: 1.866 local terms energy: -114.721297 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -18.603 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -24.358 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -356.833873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.833873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.232847 (E_RNA) where: Base-Base interactions energy: -238.117 where: short stacking energy: -103.378 Base-Backbone interact. energy: -0.637 local terms energy: -118.479108 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -23.507 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -310.394278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.394278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.504294 (E_RNA) where: Base-Base interactions energy: -210.844 where: short stacking energy: -89.150 Base-Backbone interact. energy: 0.056 local terms energy: -99.716676 where: bonds (distance) C4'-P energy: -16.945 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -23.874 flat angles P-C4'-P energy: -11.705 tors. eta vs tors. theta energy: -19.500 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -488.066836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.066836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.294222 (E_RNA) where: Base-Base interactions energy: -327.202 where: short stacking energy: -144.029 Base-Backbone interact. energy: -0.349 local terms energy: -160.743255 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -43.995 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -476.267794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.267794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.776382 (E_RNA) where: Base-Base interactions energy: -325.139 where: short stacking energy: -147.213 Base-Backbone interact. energy: -0.584 local terms energy: -151.052995 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -42.541 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: 3, replica: 9 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -466.727151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.727151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.077143 (E_RNA) where: Base-Base interactions energy: -304.984 where: short stacking energy: -137.688 Base-Backbone interact. energy: -0.540 local terms energy: -161.552867 where: bonds (distance) C4'-P energy: -34.039 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -42.767 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: 5 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -455.021066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.021066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.704821 (E_RNA) where: Base-Base interactions energy: -311.024 where: short stacking energy: -144.526 Base-Backbone interact. energy: -0.030 local terms energy: -144.651344 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -45.072 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -438.292779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.292779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.372166 (E_RNA) where: Base-Base interactions energy: -302.261 where: short stacking energy: -124.008 Base-Backbone interact. energy: -1.000 local terms energy: -136.111119 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -30.753 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -399.488878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.488878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.776936 (E_RNA) where: Base-Base interactions energy: -276.964 where: short stacking energy: -116.910 Base-Backbone interact. energy: -0.195 local terms energy: -122.617196 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -22.911 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -31.683 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -348.271480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.271480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.271480 (E_RNA) where: Base-Base interactions energy: -216.358 where: short stacking energy: -109.792 Base-Backbone interact. energy: -0.242 local terms energy: -131.670825 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -28.613 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: 4 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -368.556947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.556947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.982841 (E_RNA) where: Base-Base interactions energy: -256.170 where: short stacking energy: -102.905 Base-Backbone interact. energy: -1.391 local terms energy: -111.421160 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -16.279 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -27.615 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: 8 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -356.152037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.152037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.242990 (E_RNA) where: Base-Base interactions energy: -239.807 where: short stacking energy: -98.867 Base-Backbone interact. energy: -0.448 local terms energy: -115.987559 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -17.539 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -24.024 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: 7 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -324.267782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.267782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.367895 (E_RNA) where: Base-Base interactions energy: -201.874 where: short stacking energy: -94.816 Base-Backbone interact. energy: 1.082 local terms energy: -123.576165 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -24.187 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: 3 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -479.828719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.828719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.180046 (E_RNA) where: Base-Base interactions energy: -323.262 where: short stacking energy: -147.955 Base-Backbone interact. energy: 0.022 local terms energy: -156.940018 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -37.794 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -39.994 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -466.038248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.038248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.366862 (E_RNA) where: Base-Base interactions energy: -314.318 where: short stacking energy: -135.752 Base-Backbone interact. energy: -0.138 local terms energy: -151.911365 where: bonds (distance) C4'-P energy: -32.631 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -37.210 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -464.123052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.123052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.448523 (E_RNA) where: Base-Base interactions energy: -307.841 where: short stacking energy: -128.309 Base-Backbone interact. energy: -0.225 local terms energy: -156.382606 where: bonds (distance) C4'-P energy: -31.916 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -40.756 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -455.745909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.745909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.239709 (E_RNA) where: Base-Base interactions energy: -303.303 where: short stacking energy: -131.202 Base-Backbone interact. energy: 1.331 local terms energy: -154.267602 where: bonds (distance) C4'-P energy: -31.447 bonds (distance) P-C4' energy: -32.046 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -41.322 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -435.493853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.493853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.972956 (E_RNA) where: Base-Base interactions energy: -301.515 where: short stacking energy: -135.068 Base-Backbone interact. energy: 0.043 local terms energy: -134.500938 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -39.651 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: 10 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -388.229980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.229980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.630918 (E_RNA) where: Base-Base interactions energy: -257.075 where: short stacking energy: -115.505 Base-Backbone interact. energy: -0.100 local terms energy: -131.455231 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -35.676 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: 7, replica: 6 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -349.778238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.778238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.920251 (E_RNA) where: Base-Base interactions energy: -233.218 where: short stacking energy: -95.981 Base-Backbone interact. energy: -0.201 local terms energy: -116.500738 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -25.102 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: 8 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -386.043935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.043935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.070294 (E_RNA) where: Base-Base interactions energy: -263.007 where: short stacking energy: -114.093 Base-Backbone interact. energy: -0.393 local terms energy: -122.670724 where: bonds (distance) C4'-P energy: -13.417 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -30.362 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: 4 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -334.774538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.774538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.681620 (E_RNA) where: Base-Base interactions energy: -217.922 where: short stacking energy: -91.496 Base-Backbone interact. energy: -0.953 local terms energy: -116.807074 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -25.328 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -314.399455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.399455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.791507 (E_RNA) where: Base-Base interactions energy: -198.529 where: short stacking energy: -87.123 Base-Backbone interact. energy: -0.543 local terms energy: -115.719044 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -21.989 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: 9 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -481.652495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.652495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.083227 (E_RNA) where: Base-Base interactions energy: -318.648 where: short stacking energy: -151.724 Base-Backbone interact. energy: -0.877 local terms energy: -162.558890 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -32.488 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -44.785 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: 2, replica: 3 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -478.539667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.539667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.714857 (E_RNA) where: Base-Base interactions energy: -317.591 where: short stacking energy: -148.736 Base-Backbone interact. energy: -0.464 local terms energy: -160.659381 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -47.079 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: 1 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -472.824999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.824999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.586302 (E_RNA) where: Base-Base interactions energy: -318.072 where: short stacking energy: -142.743 Base-Backbone interact. energy: 0.039 local terms energy: -155.553477 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -32.758 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -36.999 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: 4, replica: 5 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -448.374302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.374302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.741083 (E_RNA) where: Base-Base interactions energy: -303.921 where: short stacking energy: -131.254 Base-Backbone interact. energy: -0.713 local terms energy: -144.107413 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -35.877 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: 5, replica: 2 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -445.209260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.209260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.391147 (E_RNA) where: Base-Base interactions energy: -293.345 where: short stacking energy: -120.257 Base-Backbone interact. energy: -0.258 local terms energy: -151.787891 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -35.359 flat angles C4'-P-C4' energy: -36.602 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -37.845 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: 10 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -399.679323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.679323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.927252 (E_RNA) where: Base-Base interactions energy: -264.440 where: short stacking energy: -115.242 Base-Backbone interact. energy: -0.212 local terms energy: -135.275019 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -34.621 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -358.325708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.325708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.418793 (E_RNA) where: Base-Base interactions energy: -235.368 where: short stacking energy: -108.075 Base-Backbone interact. energy: 0.898 local terms energy: -123.949054 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -26.363 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: 6 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -358.922948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.922948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.153208 (E_RNA) where: Base-Base interactions energy: -248.449 where: short stacking energy: -103.762 Base-Backbone interact. energy: 1.723 local terms energy: -112.427275 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -22.534 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -20.877 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: 7 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -303.288540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.288540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.360316 (E_RNA) where: Base-Base interactions energy: -192.366 where: short stacking energy: -82.118 Base-Backbone interact. energy: 1.290 local terms energy: -112.284962 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -17.307 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: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -284.389230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.389230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.617027 (E_RNA) where: Base-Base interactions energy: -185.795 where: short stacking energy: -80.724 Base-Backbone interact. energy: -0.094 local terms energy: -98.727665 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -9.288 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -480.401585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.401585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.162039 (E_RNA) where: Base-Base interactions energy: -316.276 where: short stacking energy: -148.466 Base-Backbone interact. energy: -0.551 local terms energy: -164.334677 where: bonds (distance) C4'-P energy: -31.439 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -45.134 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: 2, replica: 3 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -454.762737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.762737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.589502 (E_RNA) where: Base-Base interactions energy: -303.158 where: short stacking energy: -130.397 Base-Backbone interact. energy: 0.478 local terms energy: -152.909883 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -41.876 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -470.559631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.559631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.822719 (E_RNA) where: Base-Base interactions energy: -321.945 where: short stacking energy: -137.496 Base-Backbone interact. energy: -0.393 local terms energy: -148.484818 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -40.652 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: 4, replica: 2 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -442.960765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.960765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.522537 (E_RNA) where: Base-Base interactions energy: -305.490 where: short stacking energy: -130.991 Base-Backbone interact. energy: -0.033 local terms energy: -138.000235 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -31.219 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -34.192 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: 5, replica: 5 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -429.222524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.222524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.385136 (E_RNA) where: Base-Base interactions energy: -281.915 where: short stacking energy: -127.768 Base-Backbone interact. energy: -1.051 local terms energy: -146.419422 where: bonds (distance) C4'-P energy: -32.946 bonds (distance) P-C4' energy: -31.189 flat angles C4'-P-C4' energy: -25.154 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -34.416 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: 10 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -398.848602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.848602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.173087 (E_RNA) where: Base-Base interactions energy: -265.350 where: short stacking energy: -120.831 Base-Backbone interact. energy: 0.328 local terms energy: -134.151088 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -32.615 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: 7, replica: 8 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -377.370636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.370636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.937950 (E_RNA) where: Base-Base interactions energy: -244.356 where: short stacking energy: -105.820 Base-Backbone interact. energy: -0.456 local terms energy: -133.125665 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -25.962 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -328.077484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.077484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.149318 (E_RNA) where: Base-Base interactions energy: -224.433 where: short stacking energy: -96.004 Base-Backbone interact. energy: -0.254 local terms energy: -103.462259 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -19.411 flat angles P-C4'-P energy: -7.391 tors. eta vs tors. theta energy: -24.408 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -310.201410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.201410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.241941 (E_RNA) where: Base-Base interactions energy: -197.352 where: short stacking energy: -89.104 Base-Backbone interact. energy: -0.506 local terms energy: -112.384213 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -21.721 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -20.565 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: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -299.012914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.012914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.224928 (E_RNA) where: Base-Base interactions energy: -186.050 where: short stacking energy: -90.602 Base-Backbone interact. energy: -0.178 local terms energy: -112.997097 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -22.441 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -15.807 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -481.483810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.483810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.363906 (E_RNA) where: Base-Base interactions energy: -330.017 where: short stacking energy: -160.540 Base-Backbone interact. energy: -0.168 local terms energy: -152.179247 where: bonds (distance) C4'-P energy: -31.030 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -46.842 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -463.559838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.559838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.961743 (E_RNA) where: Base-Base interactions energy: -298.310 where: short stacking energy: -126.657 Base-Backbone interact. energy: -1.156 local terms energy: -164.495681 where: bonds (distance) C4'-P energy: -31.895 bonds (distance) P-C4' energy: -33.781 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -42.011 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -449.861164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.861164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.571823 (E_RNA) where: Base-Base interactions energy: -293.159 where: short stacking energy: -120.847 Base-Backbone interact. energy: -0.258 local terms energy: -157.154808 where: bonds (distance) C4'-P energy: -31.790 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -35.710 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -38.868 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -474.411429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.411429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.795488 (E_RNA) where: Base-Base interactions energy: -324.222 where: short stacking energy: -133.098 Base-Backbone interact. energy: -0.457 local terms energy: -150.116645 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -41.129 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -424.823256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.823256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.458911 (E_RNA) where: Base-Base interactions energy: -280.491 where: short stacking energy: -114.411 Base-Backbone interact. energy: -0.245 local terms energy: -144.722746 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -32.817 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -399.132812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.132812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.530184 (E_RNA) where: Base-Base interactions energy: -278.996 where: short stacking energy: -108.414 Base-Backbone interact. energy: -0.898 local terms energy: -119.636510 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -24.740 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: 318 Temperature: 1.200000 Total energy: -374.655406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.655406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.110344 (E_RNA) where: Base-Base interactions energy: -257.220 where: short stacking energy: -110.771 Base-Backbone interact. energy: 0.594 local terms energy: -118.484155 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -13.896 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -29.446 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -319.456489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.456489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.678954 (E_RNA) where: Base-Base interactions energy: -209.261 where: short stacking energy: -93.261 Base-Backbone interact. energy: -0.420 local terms energy: -109.998528 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -26.232 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -303.950445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.950445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.231022 (E_RNA) where: Base-Base interactions energy: -185.137 where: short stacking energy: -79.970 Base-Backbone interact. energy: -0.058 local terms energy: -119.036050 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -16.983 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -303.188511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.188511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.483441 (E_RNA) where: Base-Base interactions energy: -198.486 where: short stacking energy: -91.080 Base-Backbone interact. energy: -0.710 local terms energy: -104.287168 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -18.087 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -23.013 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -479.807944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.807944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.224138 (E_RNA) where: Base-Base interactions energy: -328.923 where: short stacking energy: -150.910 Base-Backbone interact. energy: -0.636 local terms energy: -150.664742 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -47.301 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -462.901031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.901031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.280422 (E_RNA) where: Base-Base interactions energy: -305.601 where: short stacking energy: -135.231 Base-Backbone interact. energy: 0.740 local terms energy: -158.419357 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -35.917 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -43.203 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -461.522820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.522820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.377026 (E_RNA) where: Base-Base interactions energy: -300.475 where: short stacking energy: -137.114 Base-Backbone interact. energy: 0.218 local terms energy: -162.119367 where: bonds (distance) C4'-P energy: -31.487 bonds (distance) P-C4' energy: -31.507 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -43.732 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -455.894978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.894978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.449835 (E_RNA) where: Base-Base interactions energy: -320.022 where: short stacking energy: -121.382 Base-Backbone interact. energy: -0.282 local terms energy: -136.145568 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -34.561 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -406.848990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.848990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.923186 (E_RNA) where: Base-Base interactions energy: -266.592 where: short stacking energy: -113.770 Base-Backbone interact. energy: -0.077 local terms energy: -140.255103 where: bonds (distance) C4'-P energy: -30.995 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -30.287 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -409.802739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.802739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.614406 (E_RNA) where: Base-Base interactions energy: -277.809 where: short stacking energy: -106.614 Base-Backbone interact. energy: 0.029 local terms energy: -132.833999 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -30.939 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -26.664 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -378.485955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.485955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.682615 (E_RNA) where: Base-Base interactions energy: -243.705 where: short stacking energy: -110.384 Base-Backbone interact. energy: 0.308 local terms energy: -135.285641 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -36.102 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: 6 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -327.958109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.958109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.352608 (E_RNA) where: Base-Base interactions energy: -197.194 where: short stacking energy: -85.963 Base-Backbone interact. energy: -1.342 local terms energy: -129.815652 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -32.877 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -18.437 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: 4 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -295.225684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.225684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.534278 (E_RNA) where: Base-Base interactions energy: -181.458 where: short stacking energy: -86.545 Base-Backbone interact. energy: -1.319 local terms energy: -112.757833 where: bonds (distance) C4'-P energy: -31.952 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -14.599 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: 7 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -275.712354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.712354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.854517 (E_RNA) where: Base-Base interactions energy: -160.341 where: short stacking energy: -68.607 Base-Backbone interact. energy: 1.003 local terms energy: -116.517401 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -21.702 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -495.437711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.437711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.052004 (E_RNA) where: Base-Base interactions energy: -329.251 where: short stacking energy: -150.015 Base-Backbone interact. energy: -0.094 local terms energy: -166.706710 where: bonds (distance) C4'-P energy: -32.575 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -45.926 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -473.196306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.196306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.401294 (E_RNA) where: Base-Base interactions energy: -322.773 where: short stacking energy: -131.312 Base-Backbone interact. energy: -0.278 local terms energy: -150.349966 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -34.791 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -41.311 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -453.147243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.147243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.452512 (E_RNA) where: Base-Base interactions energy: -303.314 where: short stacking energy: -122.899 Base-Backbone interact. energy: 2.068 local terms energy: -152.205707 where: bonds (distance) C4'-P energy: -32.006 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -38.421 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -450.273194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.273194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.696685 (E_RNA) where: Base-Base interactions energy: -319.847 where: short stacking energy: -128.805 Base-Backbone interact. energy: -0.349 local terms energy: -130.500816 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -30.868 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -399.827386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.827386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.015862 (E_RNA) where: Base-Base interactions energy: -263.352 where: short stacking energy: -114.696 Base-Backbone interact. energy: -0.220 local terms energy: -136.444108 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -31.907 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: 10 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -370.566762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.566762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.606261 (E_RNA) where: Base-Base interactions energy: -237.771 where: short stacking energy: -104.951 Base-Backbone interact. energy: -0.307 local terms energy: -132.528572 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -32.461 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: 8 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -361.857353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.857353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.091520 (E_RNA) where: Base-Base interactions energy: -229.387 where: short stacking energy: -108.314 Base-Backbone interact. energy: 0.814 local terms energy: -133.518658 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -26.624 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -352.585763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.585763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.131302 (E_RNA) where: Base-Base interactions energy: -232.702 where: short stacking energy: -105.580 Base-Backbone interact. energy: -0.050 local terms energy: -120.379676 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -32.761 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -23.075 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -302.366020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.366020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.510921 (E_RNA) where: Base-Base interactions energy: -187.448 where: short stacking energy: -83.441 Base-Backbone interact. energy: 1.319 local terms energy: -116.382466 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -33.431 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: -20.304 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -294.423916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.423916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.343230 (E_RNA) where: Base-Base interactions energy: -195.236 where: short stacking energy: -81.028 Base-Backbone interact. energy: -0.424 local terms energy: -99.683140 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -14.456 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -492.095532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.095532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.158481 (E_RNA) where: Base-Base interactions energy: -327.525 where: short stacking energy: -161.138 Base-Backbone interact. energy: -0.003 local terms energy: -164.630090 where: bonds (distance) C4'-P energy: -31.786 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -48.171 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: 2 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -464.178672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.178672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.684097 (E_RNA) where: Base-Base interactions energy: -313.582 where: short stacking energy: -133.458 Base-Backbone interact. energy: 0.529 local terms energy: -151.630615 where: bonds (distance) C4'-P energy: -31.067 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -39.226 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -452.062376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.062376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.188662 (E_RNA) where: Base-Base interactions energy: -306.563 where: short stacking energy: -120.830 Base-Backbone interact. energy: -0.100 local terms energy: -145.525047 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -32.072 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -37.813 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -450.394466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.394466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.013834 (E_RNA) where: Base-Base interactions energy: -297.656 where: short stacking energy: -124.417 Base-Backbone interact. energy: -0.063 local terms energy: -153.294716 where: bonds (distance) C4'-P energy: -36.589 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -32.477 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -388.767906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.767906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.975189 (E_RNA) where: Base-Base interactions energy: -262.499 where: short stacking energy: -109.126 Base-Backbone interact. energy: -0.506 local terms energy: -125.970686 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -28.339 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -375.921649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.921649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.176821 (E_RNA) where: Base-Base interactions energy: -250.043 where: short stacking energy: -101.220 Base-Backbone interact. energy: -0.413 local terms energy: -125.720045 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -31.789 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -25.290 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: 8 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -352.067002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.067002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.179239 (E_RNA) where: Base-Base interactions energy: -227.129 where: short stacking energy: -107.828 Base-Backbone interact. energy: -0.245 local terms energy: -124.805145 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -27.004 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -329.303621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.303621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.308236 (E_RNA) where: Base-Base interactions energy: -201.514 where: short stacking energy: -93.869 Base-Backbone interact. energy: -0.207 local terms energy: -127.587087 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -31.460 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -24.571 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: 321 Temperature: 1.300000 Total energy: -325.816519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.816519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.073972 (E_RNA) where: Base-Base interactions energy: -204.064 where: short stacking energy: -95.669 Base-Backbone interact. energy: 0.742 local terms energy: -122.752239 where: bonds (distance) C4'-P energy: -31.403 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -22.217 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -283.293489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.293489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.323067 (E_RNA) where: Base-Base interactions energy: -173.816 where: short stacking energy: -77.225 Base-Backbone interact. energy: 0.356 local terms energy: -109.863158 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -16.339 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -476.784906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.784906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.172403 (E_RNA) where: Base-Base interactions energy: -323.477 where: short stacking energy: -149.483 Base-Backbone interact. energy: 0.815 local terms energy: -154.510482 where: bonds (distance) C4'-P energy: -30.952 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -43.616 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -463.260994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.260994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.346325 (E_RNA) where: Base-Base interactions energy: -312.483 where: short stacking energy: -132.701 Base-Backbone interact. energy: 0.258 local terms energy: -151.121222 where: bonds (distance) C4'-P energy: -32.884 bonds (distance) P-C4' energy: -32.989 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -33.438 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: 3 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -457.156024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.156024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.359035 (E_RNA) where: Base-Base interactions energy: -298.598 where: short stacking energy: -135.450 Base-Backbone interact. energy: -0.545 local terms energy: -158.215655 where: bonds (distance) C4'-P energy: -29.304 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -43.016 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -434.318825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.318825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.607912 (E_RNA) where: Base-Base interactions energy: -296.314 where: short stacking energy: -126.073 Base-Backbone interact. energy: -0.357 local terms energy: -137.937745 where: bonds (distance) C4'-P energy: -30.455 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: -36.702 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -394.953314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.953314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.132294 (E_RNA) where: Base-Base interactions energy: -256.338 where: short stacking energy: -101.452 Base-Backbone interact. energy: 0.941 local terms energy: -139.735491 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -32.082 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -393.296917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.296917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.307618 (E_RNA) where: Base-Base interactions energy: -249.658 where: short stacking energy: -109.438 Base-Backbone interact. energy: -0.815 local terms energy: -142.835128 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -31.976 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: 7 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -341.318088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.318088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.392208 (E_RNA) where: Base-Base interactions energy: -211.838 where: short stacking energy: -88.919 Base-Backbone interact. energy: -0.127 local terms energy: -129.427845 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -26.473 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -367.839660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.839660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.145833 (E_RNA) where: Base-Base interactions energy: -238.765 where: short stacking energy: -116.645 Base-Backbone interact. energy: 1.082 local terms energy: -130.462466 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -31.757 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -304.179290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.179290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.212497 (E_RNA) where: Base-Base interactions energy: -192.861 where: short stacking energy: -81.286 Base-Backbone interact. energy: 0.163 local terms energy: -111.514102 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -35.012 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -9.198 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: 6 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -316.291217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.291217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.478197 (E_RNA) where: Base-Base interactions energy: -203.253 where: short stacking energy: -91.736 Base-Backbone interact. energy: -0.109 local terms energy: -113.115728 where: bonds (distance) C4'-P energy: -14.806 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -28.345 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: 1, replica: 9 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -489.141314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.141314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.670978 (E_RNA) where: Base-Base interactions energy: -328.513 where: short stacking energy: -146.754 Base-Backbone interact. energy: -0.137 local terms energy: -161.020730 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -45.767 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -466.292184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.292184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.292184 (E_RNA) where: Base-Base interactions energy: -311.694 where: short stacking energy: -133.953 Base-Backbone interact. energy: 0.393 local terms energy: -154.991190 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -27.924 tors. eta vs tors. theta energy: -42.094 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -465.702905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.702905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.150911 (E_RNA) where: Base-Base interactions energy: -311.246 where: short stacking energy: -147.386 Base-Backbone interact. energy: -0.427 local terms energy: -154.478328 where: bonds (distance) C4'-P energy: -31.199 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -42.968 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: 323 Temperature: 1.050000 Total energy: -426.233635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.233635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.393790 (E_RNA) where: Base-Base interactions energy: -285.021 where: short stacking energy: -122.747 Base-Backbone interact. energy: -0.614 local terms energy: -140.759200 where: bonds (distance) C4'-P energy: -30.045 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -10.030 tors. eta vs tors. theta energy: -43.246 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: 5 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -398.523682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.523682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.850488 (E_RNA) where: Base-Base interactions energy: -268.971 where: short stacking energy: -117.120 Base-Backbone interact. energy: -0.660 local terms energy: -129.219966 where: bonds (distance) C4'-P energy: -31.869 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -20.554 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -32.195 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -377.022268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.022268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.288385 (E_RNA) where: Base-Base interactions energy: -243.138 where: short stacking energy: -116.714 Base-Backbone interact. energy: -0.227 local terms energy: -133.923690 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -33.800 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -30.233 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -333.577830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.577830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.512184 (E_RNA) where: Base-Base interactions energy: -203.769 where: short stacking energy: -96.972 Base-Backbone interact. energy: -0.042 local terms energy: -130.700861 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -31.399 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -20.363 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -336.499550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.499550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.676850 (E_RNA) where: Base-Base interactions energy: -207.055 where: short stacking energy: -93.281 Base-Backbone interact. energy: -0.385 local terms energy: -129.236794 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -32.107 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -25.490 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -307.791088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.791088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.073620 (E_RNA) where: Base-Base interactions energy: -187.167 where: short stacking energy: -77.824 Base-Backbone interact. energy: -3.101 local terms energy: -117.806234 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -21.218 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -274.703375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.703375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.828540 (E_RNA) where: Base-Base interactions energy: -170.693 where: short stacking energy: -74.769 Base-Backbone interact. energy: -0.361 local terms energy: -103.774166 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -21.964 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -16.854 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -480.509250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.509250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.745738 (E_RNA) where: Base-Base interactions energy: -321.778 where: short stacking energy: -150.906 Base-Backbone interact. energy: -0.031 local terms energy: -158.937248 where: bonds (distance) C4'-P energy: -31.873 bonds (distance) P-C4' energy: -32.047 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -40.155 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: 3 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -459.688894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.688894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.305225 (E_RNA) where: Base-Base interactions energy: -316.795 where: short stacking energy: -137.328 Base-Backbone interact. energy: -1.087 local terms energy: -142.423955 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -36.332 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -452.168037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.168037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.453025 (E_RNA) where: Base-Base interactions energy: -309.632 where: short stacking energy: -136.734 Base-Backbone interact. energy: 3.139 local terms energy: -145.959088 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -30.783 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -40.611 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: 1 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -450.108815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.108815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.606915 (E_RNA) where: Base-Base interactions energy: -306.868 where: short stacking energy: -134.055 Base-Backbone interact. energy: -0.474 local terms energy: -143.264170 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -35.267 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: 5, replica: 10 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -404.720337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.720337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.783786 (E_RNA) where: Base-Base interactions energy: -259.796 where: short stacking energy: -125.345 Base-Backbone interact. energy: -0.297 local terms energy: -144.691155 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -38.574 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: 5 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -404.626191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.626191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.709602 (E_RNA) where: Base-Base interactions energy: -266.562 where: short stacking energy: -112.469 Base-Backbone interact. energy: -0.424 local terms energy: -137.723919 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -32.114 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -29.195 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: 324 Temperature: 1.200000 Total energy: -357.938027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.938027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.207889 (E_RNA) where: Base-Base interactions energy: -231.750 where: short stacking energy: -112.305 Base-Backbone interact. energy: -1.152 local terms energy: -125.305537 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -31.171 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: 324 Temperature: 1.250000 Total energy: -334.227014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.227014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.243776 (E_RNA) where: Base-Base interactions energy: -211.473 where: short stacking energy: -91.413 Base-Backbone interact. energy: -0.284 local terms energy: -122.486780 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -24.346 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: 9, replica: 6 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -315.058482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.058482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.348621 (E_RNA) where: Base-Base interactions energy: -193.862 where: short stacking energy: -88.412 Base-Backbone interact. energy: -0.363 local terms energy: -121.124146 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -25.719 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -24.221 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: 4 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -285.988497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.988497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.355922 (E_RNA) where: Base-Base interactions energy: -178.145 where: short stacking energy: -80.926 Base-Backbone interact. energy: -0.562 local terms energy: -107.649180 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -21.169 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -21.517 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -468.368556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.368556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.517290 (E_RNA) where: Base-Base interactions energy: -313.643 where: short stacking energy: -136.670 Base-Backbone interact. energy: -0.596 local terms energy: -154.277822 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -45.040 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -458.250735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.250735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.432372 (E_RNA) where: Base-Base interactions energy: -304.661 where: short stacking energy: -124.723 Base-Backbone interact. energy: -1.714 local terms energy: -152.058074 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -37.082 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: 325 Temperature: 1.000000 Total energy: -449.940957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.940957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.226505 (E_RNA) where: Base-Base interactions energy: -294.533 where: short stacking energy: -126.902 Base-Backbone interact. energy: -0.260 local terms energy: -155.432951 where: bonds (distance) C4'-P energy: -30.463 bonds (distance) P-C4' energy: -33.039 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -35.117 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -450.317049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.317049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.392237 (E_RNA) where: Base-Base interactions energy: -307.465 where: short stacking energy: -135.285 Base-Backbone interact. energy: -0.977 local terms energy: -141.950518 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -40.643 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: 10 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -421.913008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.913008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.205117 (E_RNA) where: Base-Base interactions energy: -287.758 where: short stacking energy: -125.705 Base-Backbone interact. energy: -0.134 local terms energy: -134.312556 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -35.457 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -441.661487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.661487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.729756 (E_RNA) where: Base-Base interactions energy: -282.564 where: short stacking energy: -126.808 Base-Backbone interact. energy: -0.259 local terms energy: -158.906833 where: bonds (distance) C4'-P energy: -32.520 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -36.178 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -42.037 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: 7 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -356.244967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.244967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.406542 (E_RNA) where: Base-Base interactions energy: -234.881 where: short stacking energy: -99.606 Base-Backbone interact. energy: -0.555 local terms energy: -120.969886 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -24.723 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: 325 Temperature: 1.250000 Total energy: -325.478877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.478877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.594392 (E_RNA) where: Base-Base interactions energy: -202.125 where: short stacking energy: -92.645 Base-Backbone interact. energy: -0.237 local terms energy: -123.232315 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -21.673 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: 8 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -299.453280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.453280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.738643 (E_RNA) where: Base-Base interactions energy: -188.951 where: short stacking energy: -77.975 Base-Backbone interact. energy: -0.650 local terms energy: -110.137499 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -13.084 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -286.335359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.335359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.539276 (E_RNA) where: Base-Base interactions energy: -172.327 where: short stacking energy: -71.684 Base-Backbone interact. energy: -0.873 local terms energy: -113.339363 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -16.637 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: 2 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -487.067125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.067125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.712639 (E_RNA) where: Base-Base interactions energy: -328.445 where: short stacking energy: -146.594 Base-Backbone interact. energy: -0.094 local terms energy: -159.173092 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -45.505 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -474.888103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.888103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.132770 (E_RNA) where: Base-Base interactions energy: -320.738 where: short stacking energy: -146.272 Base-Backbone interact. energy: -0.178 local terms energy: -154.216912 where: bonds (distance) C4'-P energy: -31.365 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -42.439 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: 326 Temperature: 1.000000 Total energy: -456.724392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.724392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.796339 (E_RNA) where: Base-Base interactions energy: -302.707 where: short stacking energy: -132.582 Base-Backbone interact. energy: 0.027 local terms energy: -154.115521 where: bonds (distance) C4'-P energy: -33.423 bonds (distance) P-C4' energy: -30.028 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -34.887 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -451.533121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.533121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.764205 (E_RNA) where: Base-Base interactions energy: -292.667 where: short stacking energy: -124.258 Base-Backbone interact. energy: -0.341 local terms energy: -158.756156 where: bonds (distance) C4'-P energy: -34.452 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -37.121 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -440.065113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.065113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.379268 (E_RNA) where: Base-Base interactions energy: -298.751 where: short stacking energy: -118.916 Base-Backbone interact. energy: -0.427 local terms energy: -141.201064 where: bonds (distance) C4'-P energy: -30.910 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -39.466 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: 10 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -424.677027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.677027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.476825 (E_RNA) where: Base-Base interactions energy: -273.458 where: short stacking energy: -120.270 Base-Backbone interact. energy: -0.110 local terms energy: -151.908596 where: bonds (distance) C4'-P energy: -30.477 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -38.004 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -338.799790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.799790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.981096 (E_RNA) where: Base-Base interactions energy: -212.212 where: short stacking energy: -97.621 Base-Backbone interact. energy: -0.171 local terms energy: -126.598191 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -23.342 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -321.124290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.124290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.330206 (E_RNA) where: Base-Base interactions energy: -207.449 where: short stacking energy: -99.131 Base-Backbone interact. energy: 0.289 local terms energy: -114.170622 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: -22.238 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: 8 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -334.578182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.578182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.549638 (E_RNA) where: Base-Base interactions energy: -216.646 where: short stacking energy: -96.356 Base-Backbone interact. energy: -0.269 local terms energy: -118.634001 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -31.171 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -321.777241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.777241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.054091 (E_RNA) where: Base-Base interactions energy: -207.461 where: short stacking energy: -83.364 Base-Backbone interact. energy: -0.510 local terms energy: -114.082425 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: -22.043 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: 2 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -492.784378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.784378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.514119 (E_RNA) where: Base-Base interactions energy: -337.054 where: short stacking energy: -132.900 Base-Backbone interact. energy: -0.033 local terms energy: -156.427480 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -35.362 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -40.026 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -480.567679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.567679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.927104 (E_RNA) where: Base-Base interactions energy: -327.338 where: short stacking energy: -143.321 Base-Backbone interact. energy: -1.327 local terms energy: -152.262818 where: bonds (distance) C4'-P energy: -31.332 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -35.457 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -40.505 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: 9 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -462.851104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.851104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.356541 (E_RNA) where: Base-Base interactions energy: -297.277 where: short stacking energy: -134.303 Base-Backbone interact. energy: -0.214 local terms energy: -165.865273 where: bonds (distance) C4'-P energy: -33.529 bonds (distance) P-C4' energy: -32.581 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -43.564 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: 4, replica: 5 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -442.868874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.868874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.107762 (E_RNA) where: Base-Base interactions energy: -293.642 where: short stacking energy: -138.735 Base-Backbone interact. energy: -0.018 local terms energy: -149.448023 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -45.821 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -440.613163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.613163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.777557 (E_RNA) where: Base-Base interactions energy: -293.640 where: short stacking energy: -114.110 Base-Backbone interact. energy: -0.393 local terms energy: -146.745246 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -34.404 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -405.804149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.804149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.937796 (E_RNA) where: Base-Base interactions energy: -264.412 where: short stacking energy: -125.785 Base-Backbone interact. energy: -0.188 local terms energy: -141.337999 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -37.660 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -383.454580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.454580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.770068 (E_RNA) where: Base-Base interactions energy: -257.813 where: short stacking energy: -98.802 Base-Backbone interact. energy: -0.636 local terms energy: -125.321379 where: bonds (distance) C4'-P energy: -30.228 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -22.443 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -27.993 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -371.248665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.248665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.388033 (E_RNA) where: Base-Base interactions energy: -245.348 where: short stacking energy: -109.178 Base-Backbone interact. energy: 0.123 local terms energy: -126.163544 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -34.569 flat angles C4'-P-C4' energy: -20.834 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -23.066 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: 327 Temperature: 1.300000 Total energy: -324.562664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.562664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.593619 (E_RNA) where: Base-Base interactions energy: -218.603 where: short stacking energy: -87.095 Base-Backbone interact. energy: 1.112 local terms energy: -107.102926 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -23.724 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: 4 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -293.298174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.298174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.503989 (E_RNA) where: Base-Base interactions energy: -184.088 where: short stacking energy: -84.936 Base-Backbone interact. energy: -0.414 local terms energy: -109.001372 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -16.136 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: 2 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -502.156205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.156205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.387428 (E_RNA) where: Base-Base interactions energy: -345.770 where: short stacking energy: -147.350 Base-Backbone interact. energy: -0.011 local terms energy: -156.605900 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -46.393 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: 3 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -473.071335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.071335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.551010 (E_RNA) where: Base-Base interactions energy: -306.246 where: short stacking energy: -130.591 Base-Backbone interact. energy: -1.061 local terms energy: -166.243834 where: bonds (distance) C4'-P energy: -33.900 bonds (distance) P-C4' energy: -36.378 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -39.628 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -477.881550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.881550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.958165 (E_RNA) where: Base-Base interactions energy: -319.442 where: short stacking energy: -148.965 Base-Backbone interact. energy: -0.579 local terms energy: -157.937237 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -44.936 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -461.208064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.208064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.414935 (E_RNA) where: Base-Base interactions energy: -317.591 where: short stacking energy: -138.693 Base-Backbone interact. energy: 0.621 local terms energy: -144.444810 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -44.516 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: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -400.664545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.664545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.049601 (E_RNA) where: Base-Base interactions energy: -267.905 where: short stacking energy: -120.380 Base-Backbone interact. energy: -0.432 local terms energy: -132.713325 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -33.299 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -423.255656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.255656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.232709 (E_RNA) where: Base-Base interactions energy: -280.638 where: short stacking energy: -134.990 Base-Backbone interact. energy: -0.275 local terms energy: -143.319411 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -37.359 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -395.274684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.274684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.495004 (E_RNA) where: Base-Base interactions energy: -265.922 where: short stacking energy: -115.921 Base-Backbone interact. energy: 3.343 local terms energy: -132.915951 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -32.996 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: 8 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -364.907094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.907094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.059488 (E_RNA) where: Base-Base interactions energy: -238.523 where: short stacking energy: -105.118 Base-Backbone interact. energy: 0.699 local terms energy: -127.235825 where: bonds (distance) C4'-P energy: -31.542 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -10.334 tors. eta vs tors. theta energy: -28.066 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: 7 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -303.939571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.939571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.352201 (E_RNA) where: Base-Base interactions energy: -206.567 where: short stacking energy: -96.961 Base-Backbone interact. energy: -0.560 local terms energy: -97.225911 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -20.764 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -308.534706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.534706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.817636 (E_RNA) where: Base-Base interactions energy: -190.826 where: short stacking energy: -92.147 Base-Backbone interact. energy: -0.614 local terms energy: -117.377270 where: bonds (distance) C4'-P energy: -17.685 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -25.548 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: 2 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -501.373141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.373141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.394350 (E_RNA) where: Base-Base interactions energy: -332.189 where: short stacking energy: -149.801 Base-Backbone interact. energy: -0.048 local terms energy: -169.157318 where: bonds (distance) C4'-P energy: -32.994 bonds (distance) P-C4' energy: -31.914 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -46.116 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -471.395820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.395820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.661655 (E_RNA) where: Base-Base interactions energy: -319.588 where: short stacking energy: -136.580 Base-Backbone interact. energy: -0.172 local terms energy: -151.902006 where: bonds (distance) C4'-P energy: -30.125 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -38.755 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -32.654 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -470.631395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.631395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.797360 (E_RNA) where: Base-Base interactions energy: -308.228 where: short stacking energy: -146.287 Base-Backbone interact. energy: -0.079 local terms energy: -162.489685 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -32.471 flat angles C4'-P-C4' energy: -37.001 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -44.903 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: 329 Temperature: 1.050000 Total energy: -459.643351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.643351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.082204 (E_RNA) where: Base-Base interactions energy: -304.344 where: short stacking energy: -136.357 Base-Backbone interact. energy: -0.345 local terms energy: -155.393085 where: bonds (distance) C4'-P energy: -32.107 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -36.116 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -409.846871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.846871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.335888 (E_RNA) where: Base-Base interactions energy: -268.070 where: short stacking energy: -126.713 Base-Backbone interact. energy: 1.492 local terms energy: -143.757996 where: bonds (distance) C4'-P energy: -30.075 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -37.568 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: 6, replica: 10 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -392.253865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.253865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.299499 (E_RNA) where: Base-Base interactions energy: -271.340 where: short stacking energy: -117.295 Base-Backbone interact. energy: -0.727 local terms energy: -120.232888 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -24.370 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -417.077467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.077467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.391467 (E_RNA) where: Base-Base interactions energy: -294.600 where: short stacking energy: -115.111 Base-Backbone interact. energy: -0.092 local terms energy: -122.699531 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -33.653 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: 8 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -347.216043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.216043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.576602 (E_RNA) where: Base-Base interactions energy: -236.149 where: short stacking energy: -106.228 Base-Backbone interact. energy: -0.250 local terms energy: -111.178423 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -21.299 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -27.828 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -325.021765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.021765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.734658 (E_RNA) where: Base-Base interactions energy: -198.045 where: short stacking energy: -87.979 Base-Backbone interact. energy: -0.718 local terms energy: -126.972089 where: bonds (distance) C4'-P energy: -30.032 bonds (distance) P-C4' energy: -30.939 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -16.449 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: 10, replica: 4 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -317.715953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.715953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.916751 (E_RNA) where: Base-Base interactions energy: -210.675 where: short stacking energy: -87.354 Base-Backbone interact. energy: 0.031 local terms energy: -107.272955 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -17.409 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -19.174 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -483.138020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.138020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.716861 (E_RNA) where: Base-Base interactions energy: -320.029 where: short stacking energy: -144.243 Base-Backbone interact. energy: -0.364 local terms energy: -163.323616 where: bonds (distance) C4'-P energy: -32.627 bonds (distance) P-C4' energy: -35.420 flat angles C4'-P-C4' energy: -34.895 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -37.779 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -476.447414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.447414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.196160 (E_RNA) where: Base-Base interactions energy: -315.115 where: short stacking energy: -134.935 Base-Backbone interact. energy: -0.557 local terms energy: -161.524285 where: bonds (distance) C4'-P energy: -35.021 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -35.389 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -38.795 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -459.922345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.922345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.090077 (E_RNA) where: Base-Base interactions energy: -305.722 where: short stacking energy: -134.840 Base-Backbone interact. energy: -1.852 local terms energy: -153.516574 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -35.599 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -43.362 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -453.357261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.357261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.855707 (E_RNA) where: Base-Base interactions energy: -313.238 where: short stacking energy: -132.572 Base-Backbone interact. energy: -0.192 local terms energy: -140.426202 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -40.360 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: 5, replica: 10 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -435.367878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.367878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.837422 (E_RNA) where: Base-Base interactions energy: -304.673 where: short stacking energy: -134.541 Base-Backbone interact. energy: -0.300 local terms energy: -130.863942 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -36.039 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -379.322063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.322063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.542605 (E_RNA) where: Base-Base interactions energy: -243.763 where: short stacking energy: -104.105 Base-Backbone interact. energy: 0.724 local terms energy: -136.503754 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -28.537 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -379.680265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.680265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.040200 (E_RNA) where: Base-Base interactions energy: -244.489 where: short stacking energy: -103.235 Base-Backbone interact. energy: 0.573 local terms energy: -136.124137 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -29.716 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: 8 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -354.408914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.408914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.730615 (E_RNA) where: Base-Base interactions energy: -229.022 where: short stacking energy: -97.642 Base-Backbone interact. energy: 0.271 local terms energy: -125.979383 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -25.848 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -327.601373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.601373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.760361 (E_RNA) where: Base-Base interactions energy: -211.708 where: short stacking energy: -101.010 Base-Backbone interact. energy: 0.000 local terms energy: -116.052944 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -16.533 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: 7 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -305.241680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.241680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.668426 (E_RNA) where: Base-Base interactions energy: -184.454 where: short stacking energy: -91.714 Base-Backbone interact. energy: -0.444 local terms energy: -120.771012 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -18.858 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: 2 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -484.971997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.971997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.486451 (E_RNA) where: Base-Base interactions energy: -322.697 where: short stacking energy: -147.327 Base-Backbone interact. energy: -0.203 local terms energy: -162.586970 where: bonds (distance) C4'-P energy: -32.177 bonds (distance) P-C4' energy: -33.030 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: -38.183 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: 2, replica: 5 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -499.008849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.008849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.205632 (E_RNA) where: Base-Base interactions energy: -345.378 where: short stacking energy: -144.570 Base-Backbone interact. energy: -0.363 local terms energy: -153.464453 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -36.120 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -38.451 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: 3 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -467.787010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.787010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.171148 (E_RNA) where: Base-Base interactions energy: -310.260 where: short stacking energy: -144.729 Base-Backbone interact. energy: -0.086 local terms energy: -157.825848 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -32.616 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -41.846 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: 4, replica: 10 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -451.455863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.455863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.860976 (E_RNA) where: Base-Base interactions energy: -304.246 where: short stacking energy: -136.350 Base-Backbone interact. energy: -0.019 local terms energy: -147.596683 where: bonds (distance) C4'-P energy: -28.584 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -41.406 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -445.073644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.073644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.527933 (E_RNA) where: Base-Base interactions energy: -300.419 where: short stacking energy: -123.860 Base-Backbone interact. energy: -0.348 local terms energy: -144.761549 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -35.285 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -36.570 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: 1 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -406.516839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.516839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.894263 (E_RNA) where: Base-Base interactions energy: -274.676 where: short stacking energy: -123.302 Base-Backbone interact. energy: -0.249 local terms energy: -131.969261 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -33.496 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -377.997934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.997934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.997934 (E_RNA) where: Base-Base interactions energy: -247.785 where: short stacking energy: -103.363 Base-Backbone interact. energy: -1.574 local terms energy: -128.638391 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -25.733 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: 331 Temperature: 1.250000 Total energy: -348.839540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.839540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.859037 (E_RNA) where: Base-Base interactions energy: -238.366 where: short stacking energy: -99.378 Base-Backbone interact. energy: -1.018 local terms energy: -109.474847 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -24.124 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: 4 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -309.773074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.773074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.897508 (E_RNA) where: Base-Base interactions energy: -187.643 where: short stacking energy: -89.669 Base-Backbone interact. energy: -0.176 local terms energy: -122.078871 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -23.000 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -289.006748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.006748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.065001 (E_RNA) where: Base-Base interactions energy: -194.998 where: short stacking energy: -91.380 Base-Backbone interact. energy: -0.221 local terms energy: -93.845879 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -21.927 flat angles P-C4'-P energy: -9.741 tors. eta vs tors. theta energy: -21.380 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: 5 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -488.512845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.512845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.149384 (E_RNA) where: Base-Base interactions energy: -333.436 where: short stacking energy: -143.400 Base-Backbone interact. energy: -0.692 local terms energy: -155.021499 where: bonds (distance) C4'-P energy: -30.810 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -28.747 tors. eta vs tors. theta energy: -39.666 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: 2, replica: 2 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -471.248043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.248043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.390397 (E_RNA) where: Base-Base interactions energy: -322.512 where: short stacking energy: -124.935 Base-Backbone interact. energy: -0.130 local terms energy: -148.748634 where: bonds (distance) C4'-P energy: -33.656 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -37.646 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -463.126158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.126158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.277270 (E_RNA) where: Base-Base interactions energy: -312.858 where: short stacking energy: -143.244 Base-Backbone interact. energy: -0.088 local terms energy: -150.330525 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -36.320 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -42.397 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: 3 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -452.609770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.609770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.156939 (E_RNA) where: Base-Base interactions energy: -316.248 where: short stacking energy: -139.470 Base-Backbone interact. energy: -0.369 local terms energy: -136.539992 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -42.081 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: 5, replica: 9 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -444.392238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.392238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.256067 (E_RNA) where: Base-Base interactions energy: -287.242 where: short stacking energy: -124.254 Base-Backbone interact. energy: -0.116 local terms energy: -157.898850 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -27.322 tors. eta vs tors. theta energy: -42.528 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -399.869590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.869590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.005958 (E_RNA) where: Base-Base interactions energy: -261.609 where: short stacking energy: -128.724 Base-Backbone interact. energy: -0.022 local terms energy: -138.374577 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -33.917 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -379.532536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.532536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.595844 (E_RNA) where: Base-Base interactions energy: -254.749 where: short stacking energy: -93.562 Base-Backbone interact. energy: 2.253 local terms energy: -127.099668 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -28.340 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: 8 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -348.302329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.302329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.724511 (E_RNA) where: Base-Base interactions energy: -224.638 where: short stacking energy: -104.991 Base-Backbone interact. energy: -0.181 local terms energy: -123.905402 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -20.280 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -32.672 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -314.547789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.547789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.679869 (E_RNA) where: Base-Base interactions energy: -189.222 where: short stacking energy: -96.767 Base-Backbone interact. energy: -0.153 local terms energy: -125.305474 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -31.994 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -21.807 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: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -301.529762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.529762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.795733 (E_RNA) where: Base-Base interactions energy: -190.225 where: short stacking energy: -82.115 Base-Backbone interact. energy: -0.653 local terms energy: -110.917164 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -23.997 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -480.098875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.098875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.393047 (E_RNA) where: Base-Base interactions energy: -319.402 where: short stacking energy: -146.356 Base-Backbone interact. energy: -0.008 local terms energy: -160.982441 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -36.144 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -47.088 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -479.896590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.896590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.562150 (E_RNA) where: Base-Base interactions energy: -322.122 where: short stacking energy: -145.830 Base-Backbone interact. energy: -0.394 local terms energy: -158.045650 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -34.816 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -44.642 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -454.044404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.044404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.209263 (E_RNA) where: Base-Base interactions energy: -298.688 where: short stacking energy: -138.670 Base-Backbone interact. energy: -0.055 local terms energy: -155.467131 where: bonds (distance) C4'-P energy: -29.358 bonds (distance) P-C4' energy: -32.082 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -43.338 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -446.609650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.609650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.822089 (E_RNA) where: Base-Base interactions energy: -303.371 where: short stacking energy: -128.779 Base-Backbone interact. energy: -0.288 local terms energy: -143.163605 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -34.617 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -32.593 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: 333 Temperature: 1.100000 Total energy: -449.633035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.633035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.705463 (E_RNA) where: Base-Base interactions energy: -304.666 where: short stacking energy: -134.197 Base-Backbone interact. energy: -0.095 local terms energy: -145.944573 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -38.830 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -396.769567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.769567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.180700 (E_RNA) where: Base-Base interactions energy: -260.934 where: short stacking energy: -111.184 Base-Backbone interact. energy: -1.115 local terms energy: -135.131450 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -30.825 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: 6 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -387.497626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.497626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.430015 (E_RNA) where: Base-Base interactions energy: -255.453 where: short stacking energy: -115.273 Base-Backbone interact. energy: -0.187 local terms energy: -132.790353 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -31.789 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -30.827 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: 8 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -338.273748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.273748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.934087 (E_RNA) where: Base-Base interactions energy: -213.813 where: short stacking energy: -105.760 Base-Backbone interact. energy: -0.042 local terms energy: -125.079248 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -10.998 tors. eta vs tors. theta energy: -28.539 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: 7 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -329.111220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.111220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.252966 (E_RNA) where: Base-Base interactions energy: -204.726 where: short stacking energy: -88.402 Base-Backbone interact. energy: -0.251 local terms energy: -124.275947 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -24.667 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: 4 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -293.208984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.208984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.279721 (E_RNA) where: Base-Base interactions energy: -180.689 where: short stacking energy: -80.930 Base-Backbone interact. energy: -0.895 local terms energy: -111.694912 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -13.081 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: 2 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -479.248283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.248283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.492220 (E_RNA) where: Base-Base interactions energy: -318.627 where: short stacking energy: -140.034 Base-Backbone interact. energy: -0.378 local terms energy: -160.487086 where: bonds (distance) C4'-P energy: -31.302 bonds (distance) P-C4' energy: -33.320 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -43.506 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -462.072436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.072436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.318684 (E_RNA) where: Base-Base interactions energy: -309.971 where: short stacking energy: -141.054 Base-Backbone interact. energy: -0.023 local terms energy: -152.324466 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -44.557 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -472.022238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.022238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.351583 (E_RNA) where: Base-Base interactions energy: -308.784 where: short stacking energy: -137.552 Base-Backbone interact. energy: -0.027 local terms energy: -163.540661 where: bonds (distance) C4'-P energy: -34.921 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -40.826 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: 4, replica: 10 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -437.974892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.974892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.135004 (E_RNA) where: Base-Base interactions energy: -298.071 where: short stacking energy: -139.561 Base-Backbone interact. energy: 1.307 local terms energy: -141.371293 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -36.794 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: 3 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -441.310992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.310992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.814798 (E_RNA) where: Base-Base interactions energy: -301.541 where: short stacking energy: -127.471 Base-Backbone interact. energy: 0.777 local terms energy: -141.050218 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -32.842 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: 6, replica: 1 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -419.243976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.243976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.326644 (E_RNA) where: Base-Base interactions energy: -288.179 where: short stacking energy: -122.656 Base-Backbone interact. energy: 0.323 local terms energy: -131.470225 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -32.182 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: 6 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -382.534865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.534865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.888020 (E_RNA) where: Base-Base interactions energy: -247.839 where: short stacking energy: -113.609 Base-Backbone interact. energy: 0.561 local terms energy: -135.609777 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -30.644 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: 8 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -331.666659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.666659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.147954 (E_RNA) where: Base-Base interactions energy: -218.144 where: short stacking energy: -95.197 Base-Backbone interact. energy: -1.057 local terms energy: -112.947051 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -17.834 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -316.856610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.856610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.040705 (E_RNA) where: Base-Base interactions energy: -195.800 where: short stacking energy: -90.472 Base-Backbone interact. energy: -0.989 local terms energy: -120.251205 where: bonds (distance) C4'-P energy: -20.577 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -22.597 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -318.493635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.493635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.513722 (E_RNA) where: Base-Base interactions energy: -206.604 where: short stacking energy: -92.884 Base-Backbone interact. energy: -1.729 local terms energy: -110.180073 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -23.719 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -22.367 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: 2 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -476.271087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.271087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.883851 (E_RNA) where: Base-Base interactions energy: -319.783 where: short stacking energy: -148.788 Base-Backbone interact. energy: -0.016 local terms energy: -157.084696 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -35.769 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -39.486 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -489.366158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.366158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.214422 (E_RNA) where: Base-Base interactions energy: -339.542 where: short stacking energy: -138.022 Base-Backbone interact. energy: 0.322 local terms energy: -150.994420 where: bonds (distance) C4'-P energy: -30.993 bonds (distance) P-C4' energy: -30.451 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -39.337 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -473.621282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.621282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.066175 (E_RNA) where: Base-Base interactions energy: -321.644 where: short stacking energy: -133.470 Base-Backbone interact. energy: -0.361 local terms energy: -152.061204 where: bonds (distance) C4'-P energy: -30.198 bonds (distance) P-C4' energy: -32.287 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -36.159 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: 4, replica: 3 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -423.602699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.602699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.308334 (E_RNA) where: Base-Base interactions energy: -295.532 where: short stacking energy: -114.067 Base-Backbone interact. energy: -0.772 local terms energy: -128.004498 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -31.220 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -440.013885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.013885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.388122 (E_RNA) where: Base-Base interactions energy: -295.406 where: short stacking energy: -129.585 Base-Backbone interact. energy: -1.115 local terms energy: -143.867523 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -44.049 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: 6, replica: 1 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -411.645310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.645310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.688588 (E_RNA) where: Base-Base interactions energy: -281.333 where: short stacking energy: -102.996 Base-Backbone interact. energy: -0.325 local terms energy: -130.031325 where: bonds (distance) C4'-P energy: -31.862 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -35.893 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: -25.002 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -381.645703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.645703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.574072 (E_RNA) where: Base-Base interactions energy: -245.604 where: short stacking energy: -115.278 Base-Backbone interact. energy: -0.563 local terms energy: -136.407448 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -33.643 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -30.523 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -324.586076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.586076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.802054 (E_RNA) where: Base-Base interactions energy: -200.504 where: short stacking energy: -90.403 Base-Backbone interact. energy: 2.640 local terms energy: -126.938597 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -30.512 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -299.060457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.060457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.210085 (E_RNA) where: Base-Base interactions energy: -186.170 where: short stacking energy: -86.018 Base-Backbone interact. energy: -1.075 local terms energy: -111.964557 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -17.484 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: 7 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -319.085977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.085977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.250721 (E_RNA) where: Base-Base interactions energy: -199.052 where: short stacking energy: -85.633 Base-Backbone interact. energy: -0.526 local terms energy: -119.672672 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -20.907 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: 9 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -489.792620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.792620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.396581 (E_RNA) where: Base-Base interactions energy: -344.806 where: short stacking energy: -136.771 Base-Backbone interact. energy: -0.354 local terms energy: -145.236788 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -39.538 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -471.741501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.741501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.997560 (E_RNA) where: Base-Base interactions energy: -320.037 where: short stacking energy: -135.925 Base-Backbone interact. energy: 2.310 local terms energy: -154.270625 where: bonds (distance) C4'-P energy: -28.522 bonds (distance) P-C4' energy: -33.255 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -39.820 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -467.581670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.581670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.585848 (E_RNA) where: Base-Base interactions energy: -321.607 where: short stacking energy: -144.056 Base-Backbone interact. energy: -0.041 local terms energy: -145.938591 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -43.181 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -436.633051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.633051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.092084 (E_RNA) where: Base-Base interactions energy: -293.419 where: short stacking energy: -124.554 Base-Backbone interact. energy: -0.373 local terms energy: -143.300085 where: bonds (distance) C4'-P energy: -32.533 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -36.420 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -431.640869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.640869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.838304 (E_RNA) where: Base-Base interactions energy: -281.465 where: short stacking energy: -124.515 Base-Backbone interact. energy: -0.927 local terms energy: -149.445775 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -33.128 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -34.280 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -414.391424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.391424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.603178 (E_RNA) where: Base-Base interactions energy: -278.005 where: short stacking energy: -117.905 Base-Backbone interact. energy: -0.301 local terms energy: -136.296746 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -36.568 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -354.696905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.696905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.922268 (E_RNA) where: Base-Base interactions energy: -227.147 where: short stacking energy: -106.744 Base-Backbone interact. energy: 0.209 local terms energy: -127.984779 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -26.135 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: 8 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -334.464270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.464270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.174491 (E_RNA) where: Base-Base interactions energy: -213.074 where: short stacking energy: -97.618 Base-Backbone interact. energy: -0.347 local terms energy: -121.753155 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -25.368 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -314.638687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.638687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.872338 (E_RNA) where: Base-Base interactions energy: -199.933 where: short stacking energy: -91.344 Base-Backbone interact. energy: -0.206 local terms energy: -114.733185 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -21.777 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -291.793492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.793492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.859602 (E_RNA) where: Base-Base interactions energy: -181.329 where: short stacking energy: -82.518 Base-Backbone interact. energy: 0.000 local terms energy: -110.531264 where: bonds (distance) C4'-P energy: -13.520 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -22.398 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: 9 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -502.984986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.984986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.363659 (E_RNA) where: Base-Base interactions energy: -348.496 where: short stacking energy: -132.331 Base-Backbone interact. energy: -0.571 local terms energy: -154.296873 where: bonds (distance) C4'-P energy: -31.830 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -41.145 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: 2 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -484.285142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.285142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.404896 (E_RNA) where: Base-Base interactions energy: -327.190 where: short stacking energy: -136.975 Base-Backbone interact. energy: -0.023 local terms energy: -157.191587 where: bonds (distance) C4'-P energy: -30.421 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -35.392 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -41.662 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -460.568972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.568972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.902342 (E_RNA) where: Base-Base interactions energy: -304.365 where: short stacking energy: -139.612 Base-Backbone interact. energy: -0.156 local terms energy: -156.380913 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -42.433 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -450.329472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.329472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.424905 (E_RNA) where: Base-Base interactions energy: -299.283 where: short stacking energy: -128.279 Base-Backbone interact. energy: 1.322 local terms energy: -153.463579 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -35.755 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -40.181 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -441.920812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.920812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.130721 (E_RNA) where: Base-Base interactions energy: -297.080 where: short stacking energy: -129.639 Base-Backbone interact. energy: 1.066 local terms energy: -146.116315 where: bonds (distance) C4'-P energy: -32.613 bonds (distance) P-C4' energy: -34.455 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -31.429 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -418.790758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.790758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.087928 (E_RNA) where: Base-Base interactions energy: -277.769 where: short stacking energy: -114.086 Base-Backbone interact. energy: -0.475 local terms energy: -140.844349 where: bonds (distance) C4'-P energy: -33.264 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -33.978 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: 6 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -358.942995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.942995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.259373 (E_RNA) where: Base-Base interactions energy: -234.578 where: short stacking energy: -92.235 Base-Backbone interact. energy: 1.282 local terms energy: -125.962920 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -25.382 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: 7 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -324.617716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.617716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.932552 (E_RNA) where: Base-Base interactions energy: -213.925 where: short stacking energy: -97.728 Base-Backbone interact. energy: 0.107 local terms energy: -111.114173 where: bonds (distance) C4'-P energy: -14.750 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -22.911 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -30.215 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -295.968005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.968005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.033021 (E_RNA) where: Base-Base interactions energy: -197.467 where: short stacking energy: -83.805 Base-Backbone interact. energy: -0.700 local terms energy: -97.866442 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -21.886 flat angles P-C4'-P energy: -13.435 tors. eta vs tors. theta energy: -12.871 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -301.389522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.389522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.867175 (E_RNA) where: Base-Base interactions energy: -189.685 where: short stacking energy: -88.823 Base-Backbone interact. energy: 1.012 local terms energy: -113.194499 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -20.793 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -492.618457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.618457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.185274 (E_RNA) where: Base-Base interactions energy: -331.052 where: short stacking energy: -143.193 Base-Backbone interact. energy: -0.055 local terms energy: -162.079065 where: bonds (distance) C4'-P energy: -35.873 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -44.015 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -463.088779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.088779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.278596 (E_RNA) where: Base-Base interactions energy: -309.999 where: short stacking energy: -134.250 Base-Backbone interact. energy: -0.894 local terms energy: -152.385660 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -37.261 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -495.426304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.426304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.619156 (E_RNA) where: Base-Base interactions energy: -340.515 where: short stacking energy: -137.919 Base-Backbone interact. energy: -0.125 local terms energy: -154.979346 where: bonds (distance) C4'-P energy: -34.011 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -42.458 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: 1 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -458.906002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.906002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.519477 (E_RNA) where: Base-Base interactions energy: -318.888 where: short stacking energy: -136.017 Base-Backbone interact. energy: -0.654 local terms energy: -139.977460 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -41.172 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -443.529162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.529162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.865009 (E_RNA) where: Base-Base interactions energy: -294.997 where: short stacking energy: -129.616 Base-Backbone interact. energy: 0.995 local terms energy: -149.862967 where: bonds (distance) C4'-P energy: -32.850 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -32.988 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: 338 Temperature: 1.150000 Total energy: -412.161498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.161498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.455866 (E_RNA) where: Base-Base interactions energy: -281.074 where: short stacking energy: -118.090 Base-Backbone interact. energy: -0.541 local terms energy: -130.841575 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -33.189 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: 7 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -327.813802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.813802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.920246 (E_RNA) where: Base-Base interactions energy: -200.958 where: short stacking energy: -95.071 Base-Backbone interact. energy: -0.111 local terms energy: -126.850451 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -32.411 flat angles C4'-P-C4' energy: -23.597 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -25.355 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: 6 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -351.377429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.377429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.209252 (E_RNA) where: Base-Base interactions energy: -239.144 where: short stacking energy: -104.239 Base-Backbone interact. energy: -0.107 local terms energy: -112.958092 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -30.361 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -305.869430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.869430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.903613 (E_RNA) where: Base-Base interactions energy: -180.814 where: short stacking energy: -81.561 Base-Backbone interact. energy: -1.085 local terms energy: -124.003979 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -32.680 flat angles C4'-P-C4' energy: -22.035 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -15.706 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: 8 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -287.974099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.974099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.221947 (E_RNA) where: Base-Base interactions energy: -178.811 where: short stacking energy: -75.057 Base-Backbone interact. energy: -0.176 local terms energy: -109.234253 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -17.106 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -17.054 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: 9 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -481.356101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.356101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.916030 (E_RNA) where: Base-Base interactions energy: -325.651 where: short stacking energy: -124.501 Base-Backbone interact. energy: 2.888 local terms energy: -159.153278 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -32.730 flat angles C4'-P-C4' energy: -35.513 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -33.437 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -481.934739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.934739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.550180 (E_RNA) where: Base-Base interactions energy: -333.753 where: short stacking energy: -147.795 Base-Backbone interact. energy: -1.522 local terms energy: -147.274886 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -41.802 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: 3, replica: 2 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -475.325461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.325461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.619273 (E_RNA) where: Base-Base interactions energy: -308.393 where: short stacking energy: -140.660 Base-Backbone interact. energy: 0.217 local terms energy: -168.443444 where: bonds (distance) C4'-P energy: -33.600 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -47.177 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -453.581174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.581174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.873070 (E_RNA) where: Base-Base interactions energy: -315.286 where: short stacking energy: -128.899 Base-Backbone interact. energy: 0.660 local terms energy: -139.246801 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -33.333 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -32.560 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -436.157846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.157846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.375048 (E_RNA) where: Base-Base interactions energy: -314.600 where: short stacking energy: -132.818 Base-Backbone interact. energy: 0.684 local terms energy: -122.459401 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -34.476 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: 339 Temperature: 1.150000 Total energy: -405.204645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.204645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.245676 (E_RNA) where: Base-Base interactions energy: -267.165 where: short stacking energy: -118.679 Base-Backbone interact. energy: 0.595 local terms energy: -138.675223 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -32.664 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: 7 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -347.090420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.090420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.152169 (E_RNA) where: Base-Base interactions energy: -224.233 where: short stacking energy: -108.592 Base-Backbone interact. energy: -0.644 local terms energy: -122.275326 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -27.247 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -320.779865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.779865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.897712 (E_RNA) where: Base-Base interactions energy: -194.002 where: short stacking energy: -76.084 Base-Backbone interact. energy: -0.631 local terms energy: -126.265397 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -18.179 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: 6 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -313.440807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.440807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.916592 (E_RNA) where: Base-Base interactions energy: -203.534 where: short stacking energy: -81.079 Base-Backbone interact. energy: -0.116 local terms energy: -110.266818 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -22.820 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -15.270 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: 10, replica: 8 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -298.598565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.598565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.712412 (E_RNA) where: Base-Base interactions energy: -195.721 where: short stacking energy: -84.045 Base-Backbone interact. energy: -0.474 local terms energy: -102.517867 where: bonds (distance) C4'-P energy: -18.309 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -18.605 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: 5 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -486.306277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.306277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.567477 (E_RNA) where: Base-Base interactions energy: -320.425 where: short stacking energy: -143.193 Base-Backbone interact. energy: -0.690 local terms energy: -165.452702 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -35.073 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -44.729 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: 9 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -476.990577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.990577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.034557 (E_RNA) where: Base-Base interactions energy: -331.146 where: short stacking energy: -140.974 Base-Backbone interact. energy: -1.965 local terms energy: -143.923619 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -32.900 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -41.115 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -452.978032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.978032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.861445 (E_RNA) where: Base-Base interactions energy: -300.553 where: short stacking energy: -127.579 Base-Backbone interact. energy: -0.062 local terms energy: -153.246844 where: bonds (distance) C4'-P energy: -31.364 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -38.334 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -449.385890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.385890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.272000 (E_RNA) where: Base-Base interactions energy: -295.897 where: short stacking energy: -119.631 Base-Backbone interact. energy: -0.631 local terms energy: -153.744140 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -31.642 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -38.563 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -444.202629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.202629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.723571 (E_RNA) where: Base-Base interactions energy: -301.854 where: short stacking energy: -130.912 Base-Backbone interact. energy: -0.039 local terms energy: -142.830205 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -38.983 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: 6, replica: 10 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -407.924161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.924161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.184979 (E_RNA) where: Base-Base interactions energy: -283.636 where: short stacking energy: -119.902 Base-Backbone interact. energy: -0.471 local terms energy: -124.078216 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -34.848 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: 7 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -323.458192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.458192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.725903 (E_RNA) where: Base-Base interactions energy: -198.074 where: short stacking energy: -91.192 Base-Backbone interact. energy: -0.408 local terms energy: -125.244030 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -18.489 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -311.329169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.329169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.364227 (E_RNA) where: Base-Base interactions energy: -206.689 where: short stacking energy: -94.012 Base-Backbone interact. energy: 2.083 local terms energy: -106.758319 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -16.151 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: 9, replica: 8 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -312.581711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.581711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.077015 (E_RNA) where: Base-Base interactions energy: -191.504 where: short stacking energy: -100.589 Base-Backbone interact. energy: -0.390 local terms energy: -121.183259 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -30.929 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -16.686 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -319.540459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.540459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.931257 (E_RNA) where: Base-Base interactions energy: -200.643 where: short stacking energy: -90.457 Base-Backbone interact. energy: -0.171 local terms energy: -119.116614 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -18.711 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: 5 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -490.023757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.023757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.293436 (E_RNA) where: Base-Base interactions energy: -333.007 where: short stacking energy: -142.785 Base-Backbone interact. energy: -0.123 local terms energy: -157.163464 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -35.664 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -39.209 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -484.364187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.364187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.621924 (E_RNA) where: Base-Base interactions energy: -323.016 where: short stacking energy: -152.640 Base-Backbone interact. energy: -0.083 local terms energy: -161.522879 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -33.460 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -47.392 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -472.824546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.824546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.983149 (E_RNA) where: Base-Base interactions energy: -311.545 where: short stacking energy: -147.509 Base-Backbone interact. energy: -0.284 local terms energy: -161.153791 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -31.437 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -47.636 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -439.147208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.147208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.433523 (E_RNA) where: Base-Base interactions energy: -295.290 where: short stacking energy: -135.770 Base-Backbone interact. energy: -0.708 local terms energy: -143.434931 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -39.803 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -435.509188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.509188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.862681 (E_RNA) where: Base-Base interactions energy: -295.664 where: short stacking energy: -125.290 Base-Backbone interact. energy: -0.064 local terms energy: -140.134589 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -36.845 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -414.184270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.184270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.380600 (E_RNA) where: Base-Base interactions energy: -290.204 where: short stacking energy: -122.794 Base-Backbone interact. energy: -0.445 local terms energy: -123.730849 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -31.538 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: 7 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -334.023874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.023874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.308441 (E_RNA) where: Base-Base interactions energy: -220.052 where: short stacking energy: -100.162 Base-Backbone interact. energy: -0.008 local terms energy: -114.248866 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -25.280 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: 4 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -327.788074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.788074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.850794 (E_RNA) where: Base-Base interactions energy: -197.177 where: short stacking energy: -106.863 Base-Backbone interact. energy: -0.232 local terms energy: -130.441287 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -33.440 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: 8 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -300.818227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.818227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.838533 (E_RNA) where: Base-Base interactions energy: -189.496 where: short stacking energy: -87.289 Base-Backbone interact. energy: 0.927 local terms energy: -112.268935 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -18.246 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -313.778940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.778940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.924268 (E_RNA) where: Base-Base interactions energy: -197.456 where: short stacking energy: -86.633 Base-Backbone interact. energy: -0.944 local terms energy: -115.524695 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -21.274 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -28.196 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -466.334172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.334172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.499189 (E_RNA) where: Base-Base interactions energy: -329.164 where: short stacking energy: -128.789 Base-Backbone interact. energy: -0.901 local terms energy: -136.434645 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -30.056 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -478.946609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.946609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.777383 (E_RNA) where: Base-Base interactions energy: -318.759 where: short stacking energy: -139.679 Base-Backbone interact. energy: -0.345 local terms energy: -160.673346 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -32.873 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -43.749 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -466.746769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.746769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.017501 (E_RNA) where: Base-Base interactions energy: -318.987 where: short stacking energy: -137.461 Base-Backbone interact. energy: 0.059 local terms energy: -148.090261 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -40.605 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -440.682231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.682231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.730894 (E_RNA) where: Base-Base interactions energy: -292.340 where: short stacking energy: -120.190 Base-Backbone interact. energy: -0.201 local terms energy: -148.189940 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -27.786 tors. eta vs tors. theta energy: -28.549 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: 1 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -443.924917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.924917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.774018 (E_RNA) where: Base-Base interactions energy: -299.927 where: short stacking energy: -126.879 Base-Backbone interact. energy: 1.707 local terms energy: -146.554164 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -33.182 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -37.612 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -439.317843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.317843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.249890 (E_RNA) where: Base-Base interactions energy: -285.905 where: short stacking energy: -136.142 Base-Backbone interact. energy: -1.094 local terms energy: -153.250546 where: bonds (distance) C4'-P energy: -31.931 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -40.513 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: 7, replica: 4 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -335.883283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.883283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.238002 (E_RNA) where: Base-Base interactions energy: -223.633 where: short stacking energy: -101.579 Base-Backbone interact. energy: 2.229 local terms energy: -114.833959 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -23.248 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -27.352 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -310.324991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.324991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.624955 (E_RNA) where: Base-Base interactions energy: -188.970 where: short stacking energy: -90.991 Base-Backbone interact. energy: -0.312 local terms energy: -121.342227 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -34.793 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -14.905 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -291.422592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.422592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.445378 (E_RNA) where: Base-Base interactions energy: -182.155 where: short stacking energy: -88.582 Base-Backbone interact. energy: 0.898 local terms energy: -110.188400 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -16.200 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -16.431 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -299.637851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.637851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.785944 (E_RNA) where: Base-Base interactions energy: -190.248 where: short stacking energy: -84.517 Base-Backbone interact. energy: -0.425 local terms energy: -109.113297 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -17.417 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: 343 Temperature: 0.900000 Total energy: -486.275553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.275553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.408105 (E_RNA) where: Base-Base interactions energy: -326.925 where: short stacking energy: -142.728 Base-Backbone interact. energy: -0.758 local terms energy: -158.725328 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -38.877 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -38.989 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: 2 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -471.339349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.339349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.846413 (E_RNA) where: Base-Base interactions energy: -321.913 where: short stacking energy: -134.948 Base-Backbone interact. energy: -0.650 local terms energy: -149.282568 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -39.491 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -470.853934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.853934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.068323 (E_RNA) where: Base-Base interactions energy: -325.248 where: short stacking energy: -141.585 Base-Backbone interact. energy: 0.761 local terms energy: -146.580949 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -31.660 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -36.660 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: 1 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -453.114448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.114448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.294723 (E_RNA) where: Base-Base interactions energy: -308.703 where: short stacking energy: -138.052 Base-Backbone interact. energy: 0.993 local terms energy: -145.584786 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -43.081 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -438.392860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.392860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.707974 (E_RNA) where: Base-Base interactions energy: -299.034 where: short stacking energy: -135.837 Base-Backbone interact. energy: -0.261 local terms energy: -139.412494 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -38.992 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -402.404046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.404046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.463088 (E_RNA) where: Base-Base interactions energy: -261.444 where: short stacking energy: -118.574 Base-Backbone interact. energy: -0.848 local terms energy: -140.171008 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -35.729 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: 4 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -343.028296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.028296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.286465 (E_RNA) where: Base-Base interactions energy: -230.508 where: short stacking energy: -93.296 Base-Backbone interact. energy: 3.570 local terms energy: -116.348419 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -12.653 tors. eta vs tors. theta energy: -16.067 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: 8, replica: 7 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -317.641712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.641712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.659810 (E_RNA) where: Base-Base interactions energy: -198.991 where: short stacking energy: -91.084 Base-Backbone interact. energy: -0.262 local terms energy: -118.406794 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -31.173 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -19.041 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -336.007504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.007504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.039603 (E_RNA) where: Base-Base interactions energy: -211.459 where: short stacking energy: -91.716 Base-Backbone interact. energy: -0.854 local terms energy: -123.727271 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -24.814 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -320.965328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.965328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.442123 (E_RNA) where: Base-Base interactions energy: -212.017 where: short stacking energy: -97.331 Base-Backbone interact. energy: -0.354 local terms energy: -109.070377 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -18.397 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -506.998331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.998331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.612860 (E_RNA) where: Base-Base interactions energy: -352.654 where: short stacking energy: -140.362 Base-Backbone interact. energy: 0.221 local terms energy: -155.180084 where: bonds (distance) C4'-P energy: -28.833 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -47.328 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: 2, replica: 2 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -496.596133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.596133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.089049 (E_RNA) where: Base-Base interactions energy: -334.848 where: short stacking energy: -149.432 Base-Backbone interact. energy: 0.219 local terms energy: -162.460835 where: bonds (distance) C4'-P energy: -30.257 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -45.832 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -460.827257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.827257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.150609 (E_RNA) where: Base-Base interactions energy: -313.353 where: short stacking energy: -143.329 Base-Backbone interact. energy: -0.630 local terms energy: -147.167124 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -43.715 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: 1 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -432.520469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.520469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.910073 (E_RNA) where: Base-Base interactions energy: -300.578 where: short stacking energy: -127.109 Base-Backbone interact. energy: -0.168 local terms energy: -132.163657 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -33.538 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: 5, replica: 10 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -433.476897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.476897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.592965 (E_RNA) where: Base-Base interactions energy: -293.458 where: short stacking energy: -114.555 Base-Backbone interact. energy: 1.231 local terms energy: -141.366492 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -38.461 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -420.287523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.287523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.548694 (E_RNA) where: Base-Base interactions energy: -285.209 where: short stacking energy: -119.862 Base-Backbone interact. energy: -0.045 local terms energy: -135.294766 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -34.566 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: 344 Temperature: 1.200000 Total energy: -336.785312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.785312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.051854 (E_RNA) where: Base-Base interactions energy: -217.472 where: short stacking energy: -106.265 Base-Backbone interact. energy: -0.116 local terms energy: -119.464345 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -25.000 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -296.333935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.333935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.427203 (E_RNA) where: Base-Base interactions energy: -183.392 where: short stacking energy: -85.338 Base-Backbone interact. energy: 0.592 local terms energy: -113.626608 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -18.719 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -22.903 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: 8 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -316.203938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.203938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.317153 (E_RNA) where: Base-Base interactions energy: -199.263 where: short stacking energy: -95.038 Base-Backbone interact. energy: -1.180 local terms energy: -115.873858 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -21.121 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: 6 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -346.770264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.770264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.096240 (E_RNA) where: Base-Base interactions energy: -228.836 where: short stacking energy: -102.274 Base-Backbone interact. energy: -0.365 local terms energy: -117.895411 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -22.579 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -26.700 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -517.048134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.048134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.342288 (E_RNA) where: Base-Base interactions energy: -352.125 where: short stacking energy: -143.292 Base-Backbone interact. energy: -0.406 local terms energy: -164.811293 where: bonds (distance) C4'-P energy: -32.531 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -48.273 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -470.256867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.256867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.574914 (E_RNA) where: Base-Base interactions energy: -306.996 where: short stacking energy: -139.651 Base-Backbone interact. energy: -0.104 local terms energy: -163.475427 where: bonds (distance) C4'-P energy: -31.326 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -35.921 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -43.302 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -476.559390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.559390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.612407 (E_RNA) where: Base-Base interactions energy: -334.056 where: short stacking energy: -132.099 Base-Backbone interact. energy: -0.221 local terms energy: -142.335805 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -32.396 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: 1 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -441.344733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.344733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.417148 (E_RNA) where: Base-Base interactions energy: -292.715 where: short stacking energy: -134.415 Base-Backbone interact. energy: -1.340 local terms energy: -147.362607 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -33.270 flat angles C4'-P-C4' energy: -35.834 flat angles P-C4'-P energy: -12.473 tors. eta vs tors. theta energy: -37.670 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -418.572379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.572379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.824461 (E_RNA) where: Base-Base interactions energy: -281.207 where: short stacking energy: -120.836 Base-Backbone interact. energy: -0.205 local terms energy: -137.412784 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -39.065 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -414.357094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.357094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.736165 (E_RNA) where: Base-Base interactions energy: -280.408 where: short stacking energy: -106.897 Base-Backbone interact. energy: 2.283 local terms energy: -136.611098 where: bonds (distance) C4'-P energy: -33.392 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -23.372 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -33.732 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: 7, replica: 4 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -347.171878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.171878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.356412 (E_RNA) where: Base-Base interactions energy: -223.170 where: short stacking energy: -99.958 Base-Backbone interact. energy: -0.261 local terms energy: -123.925133 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -23.275 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -26.569 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -329.807705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.807705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.046273 (E_RNA) where: Base-Base interactions energy: -212.821 where: short stacking energy: -99.348 Base-Backbone interact. energy: 0.630 local terms energy: -117.855059 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -23.231 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: 7 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -301.327568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.327568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.821424 (E_RNA) where: Base-Base interactions energy: -191.904 where: short stacking energy: -86.777 Base-Backbone interact. energy: -0.746 local terms energy: -109.172337 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -30.848 flat angles C4'-P-C4' energy: -22.094 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -21.013 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: 10, replica: 6 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -326.235767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.235767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.429762 (E_RNA) where: Base-Base interactions energy: -212.552 where: short stacking energy: -82.962 Base-Backbone interact. energy: -0.151 local terms energy: -113.726625 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -20.694 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -510.937686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.937686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.596243 (E_RNA) where: Base-Base interactions energy: -356.896 where: short stacking energy: -158.062 Base-Backbone interact. energy: -1.089 local terms energy: -153.610500 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -42.070 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -458.153361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.153361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.570451 (E_RNA) where: Base-Base interactions energy: -316.281 where: short stacking energy: -132.687 Base-Backbone interact. energy: -0.176 local terms energy: -142.114010 where: bonds (distance) C4'-P energy: -35.454 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -36.782 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -472.785850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.785850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.885302 (E_RNA) where: Base-Base interactions energy: -327.643 where: short stacking energy: -140.332 Base-Backbone interact. energy: -1.322 local terms energy: -143.920953 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -41.960 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: 1 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -427.521363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.521363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.640651 (E_RNA) where: Base-Base interactions energy: -279.280 where: short stacking energy: -127.163 Base-Backbone interact. energy: -0.295 local terms energy: -148.065684 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -38.015 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: 3 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -430.513817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.513817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.618351 (E_RNA) where: Base-Base interactions energy: -292.518 where: short stacking energy: -124.078 Base-Backbone interact. energy: -0.568 local terms energy: -137.532184 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -34.947 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -414.724238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.724238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.770639 (E_RNA) where: Base-Base interactions energy: -275.376 where: short stacking energy: -120.346 Base-Backbone interact. energy: -0.095 local terms energy: -139.299868 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -35.450 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: 8 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -355.797462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.797462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.820627 (E_RNA) where: Base-Base interactions energy: -232.462 where: short stacking energy: -110.806 Base-Backbone interact. energy: -0.127 local terms energy: -123.230939 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -27.419 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -300.970713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.970713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.085452 (E_RNA) where: Base-Base interactions energy: -192.405 where: short stacking energy: -84.166 Base-Backbone interact. energy: -0.736 local terms energy: -107.944399 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -18.519 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -20.773 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: 6 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -335.001781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.001781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.052702 (E_RNA) where: Base-Base interactions energy: -205.965 where: short stacking energy: -94.324 Base-Backbone interact. energy: -0.084 local terms energy: -129.003734 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -29.133 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -337.104343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.104343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.638908 (E_RNA) where: Base-Base interactions energy: -225.119 where: short stacking energy: -103.284 Base-Backbone interact. energy: -0.169 local terms energy: -112.350391 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -24.273 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: 1, replica: 9 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -507.957752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.957752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.596211 (E_RNA) where: Base-Base interactions energy: -353.742 where: short stacking energy: -154.226 Base-Backbone interact. energy: -0.136 local terms energy: -155.718383 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -27.923 tors. eta vs tors. theta energy: -43.098 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -477.004570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.004570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.658482 (E_RNA) where: Base-Base interactions energy: -317.148 where: short stacking energy: -143.593 Base-Backbone interact. energy: -1.207 local terms energy: -159.303122 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -31.454 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -46.876 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -462.541535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.541535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.624916 (E_RNA) where: Base-Base interactions energy: -311.428 where: short stacking energy: -127.984 Base-Backbone interact. energy: -0.873 local terms energy: -150.324366 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -36.255 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -33.806 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: 3 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -443.965291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.965291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.235194 (E_RNA) where: Base-Base interactions energy: -297.221 where: short stacking energy: -117.958 Base-Backbone interact. energy: 0.033 local terms energy: -147.047261 where: bonds (distance) C4'-P energy: -31.989 bonds (distance) P-C4' energy: -33.222 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -29.502 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -430.784021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.784021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.557937 (E_RNA) where: Base-Base interactions energy: -300.370 where: short stacking energy: -130.547 Base-Backbone interact. energy: -0.481 local terms energy: -130.707173 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -34.002 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -420.988484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.988484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.587867 (E_RNA) where: Base-Base interactions energy: -281.097 where: short stacking energy: -114.889 Base-Backbone interact. energy: 0.301 local terms energy: -140.791427 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -37.053 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -354.056037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.056037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.100528 (E_RNA) where: Base-Base interactions energy: -230.797 where: short stacking energy: -101.505 Base-Backbone interact. energy: -0.036 local terms energy: -123.267066 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -22.136 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -25.381 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: 6 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -324.770645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.770645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.101977 (E_RNA) where: Base-Base interactions energy: -204.310 where: short stacking energy: -87.673 Base-Backbone interact. energy: 0.953 local terms energy: -121.744448 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -25.070 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -317.833629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.833629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.896773 (E_RNA) where: Base-Base interactions energy: -194.516 where: short stacking energy: -102.791 Base-Backbone interact. energy: 0.724 local terms energy: -124.104102 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -22.403 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: 7 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -292.920797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.920797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.132357 (E_RNA) where: Base-Base interactions energy: -189.160 where: short stacking energy: -86.105 Base-Backbone interact. energy: -0.218 local terms energy: -103.753534 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: -17.534 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -515.385644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.385644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.543316 (E_RNA) where: Base-Base interactions energy: -356.389 where: short stacking energy: -145.155 Base-Backbone interact. energy: -0.931 local terms energy: -158.222789 where: bonds (distance) C4'-P energy: -30.939 bonds (distance) P-C4' energy: -32.746 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -46.394 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -469.476801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.476801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.090260 (E_RNA) where: Base-Base interactions energy: -327.080 where: short stacking energy: -158.947 Base-Backbone interact. energy: 1.416 local terms energy: -144.426094 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -46.218 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -478.132276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.132276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.760404 (E_RNA) where: Base-Base interactions energy: -336.586 where: short stacking energy: -132.373 Base-Backbone interact. energy: -0.259 local terms energy: -141.914828 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -37.867 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: 4, replica: 3 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -443.213045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.213045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.545026 (E_RNA) where: Base-Base interactions energy: -317.908 where: short stacking energy: -122.756 Base-Backbone interact. energy: -0.530 local terms energy: -125.107432 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -34.304 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -441.689097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.689097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.089973 (E_RNA) where: Base-Base interactions energy: -296.584 where: short stacking energy: -126.337 Base-Backbone interact. energy: -0.175 local terms energy: -145.331061 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -36.026 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: 6, replica: 1 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -403.132187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.132187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.281241 (E_RNA) where: Base-Base interactions energy: -276.304 where: short stacking energy: -111.403 Base-Backbone interact. energy: -0.882 local terms energy: -126.095386 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -31.522 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -26.084 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -350.399946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.399946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.562779 (E_RNA) where: Base-Base interactions energy: -223.790 where: short stacking energy: -103.684 Base-Backbone interact. energy: -0.493 local terms energy: -126.280166 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -24.785 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -328.306551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.306551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.498929 (E_RNA) where: Base-Base interactions energy: -220.720 where: short stacking energy: -95.625 Base-Backbone interact. energy: -0.419 local terms energy: -107.360319 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: -22.673 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: 4 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -312.413975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.413975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.648216 (E_RNA) where: Base-Base interactions energy: -191.649 where: short stacking energy: -88.753 Base-Backbone interact. energy: 0.002 local terms energy: -121.001698 where: bonds (distance) C4'-P energy: -32.214 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -14.458 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -289.910253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.910253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.964970 (E_RNA) where: Base-Base interactions energy: -193.133 where: short stacking energy: -98.435 Base-Backbone interact. energy: -0.310 local terms energy: -96.521432 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -14.456 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -9.753 tors. eta vs tors. theta energy: -26.305 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -518.260611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.260611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.661713 (E_RNA) where: Base-Base interactions energy: -358.063 where: short stacking energy: -153.457 Base-Backbone interact. energy: -0.818 local terms energy: -159.781228 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -33.671 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -27.622 tors. eta vs tors. theta energy: -44.396 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -501.133264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.133264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.479778 (E_RNA) where: Base-Base interactions energy: -342.486 where: short stacking energy: -130.734 Base-Backbone interact. energy: -0.364 local terms energy: -158.629596 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -34.013 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -44.349 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: 2 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -464.469808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.469808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.632827 (E_RNA) where: Base-Base interactions energy: -309.674 where: short stacking energy: -139.427 Base-Backbone interact. energy: -0.595 local terms energy: -155.363902 where: bonds (distance) C4'-P energy: -32.375 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -46.543 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -446.231018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.231018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.693744 (E_RNA) where: Base-Base interactions energy: -291.586 where: short stacking energy: -123.241 Base-Backbone interact. energy: -0.110 local terms energy: -154.997192 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -40.260 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -433.582106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.582106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.999424 (E_RNA) where: Base-Base interactions energy: -291.933 where: short stacking energy: -130.825 Base-Backbone interact. energy: -0.792 local terms energy: -141.274470 where: bonds (distance) C4'-P energy: -29.235 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -35.583 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: 6, replica: 8 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -366.405775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.405775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.459778 (E_RNA) where: Base-Base interactions energy: -230.549 where: short stacking energy: -101.234 Base-Backbone interact. energy: -0.291 local terms energy: -135.620226 where: bonds (distance) C4'-P energy: -32.566 bonds (distance) P-C4' energy: -34.258 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -25.155 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -416.132180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.132180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.431571 (E_RNA) where: Base-Base interactions energy: -277.138 where: short stacking energy: -114.171 Base-Backbone interact. energy: -0.968 local terms energy: -138.325113 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -36.058 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: 6 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -339.210778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.210778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.248235 (E_RNA) where: Base-Base interactions energy: -208.714 where: short stacking energy: -98.447 Base-Backbone interact. energy: -0.921 local terms energy: -129.612765 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -25.034 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: 9, replica: 4 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -298.771759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.771759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.341209 (E_RNA) where: Base-Base interactions energy: -187.587 where: short stacking energy: -95.788 Base-Backbone interact. energy: 0.988 local terms energy: -112.742416 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -15.715 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -315.844852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.844852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.153836 (E_RNA) where: Base-Base interactions energy: -196.495 where: short stacking energy: -85.354 Base-Backbone interact. energy: 0.256 local terms energy: -119.914625 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -19.799 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -513.069986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.069986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.134995 (E_RNA) where: Base-Base interactions energy: -351.208 where: short stacking energy: -158.183 Base-Backbone interact. energy: -1.690 local terms energy: -160.237257 where: bonds (distance) C4'-P energy: -32.400 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -35.967 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -42.948 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -504.308581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.308581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.476498 (E_RNA) where: Base-Base interactions energy: -351.660 where: short stacking energy: -137.728 Base-Backbone interact. energy: -0.369 local terms energy: -152.447457 where: bonds (distance) C4'-P energy: -32.495 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -37.581 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: 2 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -458.100794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.100794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.151604 (E_RNA) where: Base-Base interactions energy: -306.474 where: short stacking energy: -141.127 Base-Backbone interact. energy: 0.434 local terms energy: -152.111803 where: bonds (distance) C4'-P energy: -30.852 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -38.257 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -446.006080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.006080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.334275 (E_RNA) where: Base-Base interactions energy: -293.059 where: short stacking energy: -123.049 Base-Backbone interact. energy: -0.069 local terms energy: -153.206477 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -42.943 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -450.858617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.858617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.863115 (E_RNA) where: Base-Base interactions energy: -304.833 where: short stacking energy: -123.428 Base-Backbone interact. energy: 1.709 local terms energy: -147.739347 where: bonds (distance) C4'-P energy: -31.622 bonds (distance) P-C4' energy: -30.585 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -35.071 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -332.565170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.565170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.633929 (E_RNA) where: Base-Base interactions energy: -211.753 where: short stacking energy: -87.300 Base-Backbone interact. energy: 0.297 local terms energy: -121.178619 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -16.713 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -368.194185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.194185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.323750 (E_RNA) where: Base-Base interactions energy: -239.410 where: short stacking energy: -100.068 Base-Backbone interact. energy: -1.007 local terms energy: -127.906345 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -25.235 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: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -373.569727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.569727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.582712 (E_RNA) where: Base-Base interactions energy: -255.737 where: short stacking energy: -103.592 Base-Backbone interact. energy: -0.114 local terms energy: -117.731592 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -20.585 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: 4 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -315.717299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.717299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.965575 (E_RNA) where: Base-Base interactions energy: -210.994 where: short stacking energy: -88.279 Base-Backbone interact. energy: -0.753 local terms energy: -104.219387 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -17.513 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: 350 Temperature: 1.350000 Total energy: -305.928838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.928838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.005555 (E_RNA) where: Base-Base interactions energy: -202.441 where: short stacking energy: -90.507 Base-Backbone interact. energy: 0.105 local terms energy: -103.669412 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -22.683 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -18.621 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: 9 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -510.646089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.646089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.739250 (E_RNA) where: Base-Base interactions energy: -354.751 where: short stacking energy: -144.223 Base-Backbone interact. energy: 1.460 local terms energy: -157.448054 where: bonds (distance) C4'-P energy: -33.281 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -42.121 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -493.890744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.890744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.237592 (E_RNA) where: Base-Base interactions energy: -347.102 where: short stacking energy: -146.740 Base-Backbone interact. energy: 0.152 local terms energy: -147.287919 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -38.077 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -39.382 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: 2 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -475.898018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.898018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.991835 (E_RNA) where: Base-Base interactions energy: -317.551 where: short stacking energy: -145.195 Base-Backbone interact. energy: -0.095 local terms energy: -158.345530 where: bonds (distance) C4'-P energy: -29.194 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -43.449 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -457.624848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.624848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.044010 (E_RNA) where: Base-Base interactions energy: -322.113 where: short stacking energy: -139.100 Base-Backbone interact. energy: -0.347 local terms energy: -135.584153 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -35.861 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -34.609 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -438.563782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.563782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.892327 (E_RNA) where: Base-Base interactions energy: -301.501 where: short stacking energy: -125.034 Base-Backbone interact. energy: -0.045 local terms energy: -137.346385 where: bonds (distance) C4'-P energy: -32.411 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -33.790 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -375.503345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.503345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.520344 (E_RNA) where: Base-Base interactions energy: -260.468 where: short stacking energy: -100.392 Base-Backbone interact. energy: 0.001 local terms energy: -115.054182 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -23.653 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -365.241831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.241831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.761054 (E_RNA) where: Base-Base interactions energy: -241.664 where: short stacking energy: -110.231 Base-Backbone interact. energy: -0.258 local terms energy: -123.839097 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -26.369 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -383.460882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.460882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.597165 (E_RNA) where: Base-Base interactions energy: -252.647 where: short stacking energy: -112.002 Base-Backbone interact. energy: -0.989 local terms energy: -129.961061 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -27.130 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: 9, replica: 4 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -324.327666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.327666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.493919 (E_RNA) where: Base-Base interactions energy: -196.137 where: short stacking energy: -92.746 Base-Backbone interact. energy: -0.559 local terms energy: -127.798088 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -22.842 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -298.071070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.071070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.424166 (E_RNA) where: Base-Base interactions energy: -186.593 where: short stacking energy: -83.972 Base-Backbone interact. energy: -0.414 local terms energy: -111.416724 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -22.110 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -24.665 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -501.195769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.195769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.276027 (E_RNA) where: Base-Base interactions energy: -341.675 where: short stacking energy: -141.047 Base-Backbone interact. energy: -0.569 local terms energy: -159.031991 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -35.331 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -44.776 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -486.948493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.948493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.404161 (E_RNA) where: Base-Base interactions energy: -330.839 where: short stacking energy: -141.990 Base-Backbone interact. energy: 0.322 local terms energy: -156.887397 where: bonds (distance) C4'-P energy: -31.841 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -41.777 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -472.198112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.198112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.306744 (E_RNA) where: Base-Base interactions energy: -310.939 where: short stacking energy: -141.022 Base-Backbone interact. energy: -0.402 local terms energy: -160.966210 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -35.194 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -40.064 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: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -455.743682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.743682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.807536 (E_RNA) where: Base-Base interactions energy: -311.107 where: short stacking energy: -137.456 Base-Backbone interact. energy: -0.662 local terms energy: -144.038716 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -33.116 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -35.177 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -422.647892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.647892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.658100 (E_RNA) where: Base-Base interactions energy: -290.146 where: short stacking energy: -125.053 Base-Backbone interact. energy: -0.199 local terms energy: -132.312667 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -35.232 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -424.935435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.935435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.114769 (E_RNA) where: Base-Base interactions energy: -279.068 where: short stacking energy: -113.429 Base-Backbone interact. energy: -0.035 local terms energy: -146.011291 where: bonds (distance) C4'-P energy: -30.434 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -36.392 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -374.110536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.110536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.406425 (E_RNA) where: Base-Base interactions energy: -241.588 where: short stacking energy: -107.540 Base-Backbone interact. energy: 0.649 local terms energy: -133.468017 where: bonds (distance) C4'-P energy: -32.560 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -33.144 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -365.619120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.619120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.766649 (E_RNA) where: Base-Base interactions energy: -243.856 where: short stacking energy: -108.824 Base-Backbone interact. energy: -0.817 local terms energy: -121.093728 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -21.003 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -27.105 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -288.573500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.573500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.818535 (E_RNA) where: Base-Base interactions energy: -182.522 where: short stacking energy: -92.651 Base-Backbone interact. energy: -0.063 local terms energy: -106.232924 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -22.792 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -18.077 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -314.479657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.479657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.765104 (E_RNA) where: Base-Base interactions energy: -194.100 where: short stacking energy: -89.932 Base-Backbone interact. energy: 0.015 local terms energy: -120.680848 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -23.270 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -504.892798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.892798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.310050 (E_RNA) where: Base-Base interactions energy: -351.735 where: short stacking energy: -149.186 Base-Backbone interact. energy: -1.109 local terms energy: -152.465970 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -44.688 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: 3 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -462.279295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.279295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.701247 (E_RNA) where: Base-Base interactions energy: -322.632 where: short stacking energy: -124.783 Base-Backbone interact. energy: -0.981 local terms energy: -139.088671 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -33.488 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -482.490556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.490556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.827496 (E_RNA) where: Base-Base interactions energy: -325.547 where: short stacking energy: -141.093 Base-Backbone interact. energy: -1.351 local terms energy: -155.929397 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -35.892 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -44.652 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -447.918883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.918883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.049763 (E_RNA) where: Base-Base interactions energy: -301.710 where: short stacking energy: -128.473 Base-Backbone interact. energy: -0.083 local terms energy: -146.257363 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -39.599 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -432.351214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.351214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.676876 (E_RNA) where: Base-Base interactions energy: -290.686 where: short stacking energy: -120.235 Base-Backbone interact. energy: -0.165 local terms energy: -141.826489 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -36.239 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -393.011205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.011205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.159057 (E_RNA) where: Base-Base interactions energy: -263.220 where: short stacking energy: -104.213 Base-Backbone interact. energy: -0.246 local terms energy: -129.692253 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -30.993 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -331.602675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.602675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.721014 (E_RNA) where: Base-Base interactions energy: -213.446 where: short stacking energy: -94.835 Base-Backbone interact. energy: -0.979 local terms energy: -117.295810 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -18.775 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -27.273 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -400.263217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.263217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.367411 (E_RNA) where: Base-Base interactions energy: -261.805 where: short stacking energy: -122.786 Base-Backbone interact. energy: -0.451 local terms energy: -138.111043 where: bonds (distance) C4'-P energy: -30.398 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -32.842 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: 7 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -302.132750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.132750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.416122 (E_RNA) where: Base-Base interactions energy: -199.139 where: short stacking energy: -91.228 Base-Backbone interact. energy: -0.367 local terms energy: -102.909949 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -15.704 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -318.170953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.170953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.319809 (E_RNA) where: Base-Base interactions energy: -189.964 where: short stacking energy: -84.586 Base-Backbone interact. energy: -0.215 local terms energy: -128.140556 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -24.230 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: 5 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -499.049850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.049850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.347580 (E_RNA) where: Base-Base interactions energy: -339.147 where: short stacking energy: -139.905 Base-Backbone interact. energy: -0.483 local terms energy: -159.717400 where: bonds (distance) C4'-P energy: -35.145 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -43.013 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: 3 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -469.243577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.243577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.883395 (E_RNA) where: Base-Base interactions energy: -329.574 where: short stacking energy: -127.075 Base-Backbone interact. energy: 0.093 local terms energy: -140.402605 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -32.489 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -36.328 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -472.896999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.896999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.041516 (E_RNA) where: Base-Base interactions energy: -310.348 where: short stacking energy: -130.599 Base-Backbone interact. energy: -0.203 local terms energy: -162.490849 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -35.458 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -43.246 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -447.864702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.864702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.947859 (E_RNA) where: Base-Base interactions energy: -306.161 where: short stacking energy: -131.619 Base-Backbone interact. energy: -0.173 local terms energy: -141.614007 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -36.332 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -440.390404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.390404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.117140 (E_RNA) where: Base-Base interactions energy: -294.799 where: short stacking energy: -127.578 Base-Backbone interact. energy: -0.035 local terms energy: -146.282997 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -33.385 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -38.304 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: 6, replica: 10 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -395.758512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.758512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.890822 (E_RNA) where: Base-Base interactions energy: -273.110 where: short stacking energy: -129.392 Base-Backbone interact. energy: -1.215 local terms energy: -121.565654 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -33.202 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: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -409.600040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.600040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.785423 (E_RNA) where: Base-Base interactions energy: -274.852 where: short stacking energy: -110.977 Base-Backbone interact. energy: -1.039 local terms energy: -133.894677 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -31.536 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -33.806 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -318.223170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.223170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.580187 (E_RNA) where: Base-Base interactions energy: -203.825 where: short stacking energy: -94.445 Base-Backbone interact. energy: -0.311 local terms energy: -114.444480 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -32.470 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -5.321 tors. eta vs tors. theta energy: -20.583 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -318.385561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.385561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.960240 (E_RNA) where: Base-Base interactions energy: -198.043 where: short stacking energy: -95.241 Base-Backbone interact. energy: -0.991 local terms energy: -119.925715 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -19.250 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -291.622161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.622161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.857924 (E_RNA) where: Base-Base interactions energy: -185.206 where: short stacking energy: -81.272 Base-Backbone interact. energy: -0.319 local terms energy: -106.332531 where: bonds (distance) C4'-P energy: -30.605 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -6.987 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: 5 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -510.899706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.899706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.048156 (E_RNA) where: Base-Base interactions energy: -350.199 where: short stacking energy: -136.971 Base-Backbone interact. energy: -0.140 local terms energy: -160.708872 where: bonds (distance) C4'-P energy: -32.354 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -42.852 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -473.514499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.514499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.604843 (E_RNA) where: Base-Base interactions energy: -317.616 where: short stacking energy: -136.389 Base-Backbone interact. energy: -0.187 local terms energy: -155.802690 where: bonds (distance) C4'-P energy: -34.284 bonds (distance) P-C4' energy: -33.389 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -38.634 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -462.693335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.693335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.119459 (E_RNA) where: Base-Base interactions energy: -325.892 where: short stacking energy: -135.078 Base-Backbone interact. energy: -0.363 local terms energy: -136.864689 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -37.415 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -453.775694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.775694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.092075 (E_RNA) where: Base-Base interactions energy: -305.843 where: short stacking energy: -133.060 Base-Backbone interact. energy: -0.394 local terms energy: -147.855444 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -36.277 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: 355 Temperature: 1.100000 Total energy: -425.146864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.146864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.487746 (E_RNA) where: Base-Base interactions energy: -284.922 where: short stacking energy: -126.056 Base-Backbone interact. energy: 3.867 local terms energy: -144.433286 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -35.616 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -431.345324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.345324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.748658 (E_RNA) where: Base-Base interactions energy: -286.526 where: short stacking energy: -121.898 Base-Backbone interact. energy: 1.151 local terms energy: -146.373943 where: bonds (distance) C4'-P energy: -30.315 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -42.694 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -395.531496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.531496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.804285 (E_RNA) where: Base-Base interactions energy: -253.068 where: short stacking energy: -116.807 Base-Backbone interact. energy: 0.320 local terms energy: -143.056348 where: bonds (distance) C4'-P energy: -28.994 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -40.661 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -327.144284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.144284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.466000 (E_RNA) where: Base-Base interactions energy: -210.516 where: short stacking energy: -95.296 Base-Backbone interact. energy: -0.787 local terms energy: -116.162549 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -10.251 tors. eta vs tors. theta energy: -19.580 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -318.002861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.002861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.359825 (E_RNA) where: Base-Base interactions energy: -199.248 where: short stacking energy: -96.100 Base-Backbone interact. energy: -0.346 local terms energy: -118.766259 where: bonds (distance) C4'-P energy: -30.647 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -22.449 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: 7 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -292.910165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.910165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.284544 (E_RNA) where: Base-Base interactions energy: -173.883 where: short stacking energy: -80.210 Base-Backbone interact. energy: -0.476 local terms energy: -118.924837 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -24.346 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: 5 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -509.083527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.083527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.580768 (E_RNA) where: Base-Base interactions energy: -356.699 where: short stacking energy: -141.561 Base-Backbone interact. energy: -0.221 local terms energy: -152.661303 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -33.225 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -41.789 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: 2, replica: 9 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -465.391805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.391805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.698889 (E_RNA) where: Base-Base interactions energy: -324.998 where: short stacking energy: -146.268 Base-Backbone interact. energy: -1.241 local terms energy: -139.459497 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -45.451 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: 3 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -456.431384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.431384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.110786 (E_RNA) where: Base-Base interactions energy: -303.454 where: short stacking energy: -130.775 Base-Backbone interact. energy: -0.690 local terms energy: -152.966902 where: bonds (distance) C4'-P energy: -32.048 bonds (distance) P-C4' energy: -31.454 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -36.215 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: 4, replica: 2 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -450.745416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.745416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.625265 (E_RNA) where: Base-Base interactions energy: -309.114 where: short stacking energy: -135.935 Base-Backbone interact. energy: -0.222 local terms energy: -142.288696 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -37.338 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -444.809315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.809315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.100853 (E_RNA) where: Base-Base interactions energy: -299.366 where: short stacking energy: -131.387 Base-Backbone interact. energy: -0.264 local terms energy: -146.470282 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -32.343 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -36.398 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -421.813786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.813786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.345101 (E_RNA) where: Base-Base interactions energy: -286.202 where: short stacking energy: -115.251 Base-Backbone interact. energy: -0.322 local terms energy: -135.821285 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -31.382 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: 10 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -392.599384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.599384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.667204 (E_RNA) where: Base-Base interactions energy: -253.582 where: short stacking energy: -109.076 Base-Backbone interact. energy: -0.236 local terms energy: -138.848609 where: bonds (distance) C4'-P energy: -31.535 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -35.985 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -28.489 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: 8 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -344.341047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.341047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.673593 (E_RNA) where: Base-Base interactions energy: -221.961 where: short stacking energy: -102.061 Base-Backbone interact. energy: -0.913 local terms energy: -121.799241 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -23.571 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -320.315743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.315743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.583500 (E_RNA) where: Base-Base interactions energy: -204.294 where: short stacking energy: -95.926 Base-Backbone interact. energy: -0.075 local terms energy: -116.215170 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -18.835 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -324.962483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.962483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.131795 (E_RNA) where: Base-Base interactions energy: -207.878 where: short stacking energy: -94.543 Base-Backbone interact. energy: -0.496 local terms energy: -116.758189 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -19.666 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -22.746 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -505.764171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.764171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.506705 (E_RNA) where: Base-Base interactions energy: -359.834 where: short stacking energy: -135.253 Base-Backbone interact. energy: -0.891 local terms energy: -145.781275 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -43.965 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -475.774325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.774325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.903645 (E_RNA) where: Base-Base interactions energy: -320.819 where: short stacking energy: -138.980 Base-Backbone interact. energy: 0.482 local terms energy: -155.566776 where: bonds (distance) C4'-P energy: -31.493 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -42.002 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -456.301708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.301708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.701856 (E_RNA) where: Base-Base interactions energy: -308.446 where: short stacking energy: -140.973 Base-Backbone interact. energy: -0.726 local terms energy: -147.529151 where: bonds (distance) C4'-P energy: -34.966 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -45.549 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -448.419591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.419591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.785431 (E_RNA) where: Base-Base interactions energy: -317.251 where: short stacking energy: -134.743 Base-Backbone interact. energy: -1.353 local terms energy: -130.181727 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -35.713 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: 5, replica: 1 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -447.948749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.948749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.153252 (E_RNA) where: Base-Base interactions energy: -297.274 where: short stacking energy: -132.885 Base-Backbone interact. energy: -0.076 local terms energy: -150.803501 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -44.379 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: 6 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -422.897384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.897384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.846154 (E_RNA) where: Base-Base interactions energy: -281.260 where: short stacking energy: -122.568 Base-Backbone interact. energy: -0.158 local terms energy: -142.428595 where: bonds (distance) C4'-P energy: -33.391 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -35.056 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -31.431 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -386.738375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.738375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.916377 (E_RNA) where: Base-Base interactions energy: -262.211 where: short stacking energy: -98.529 Base-Backbone interact. energy: -0.468 local terms energy: -124.238113 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -25.887 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -337.055944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.055944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.399110 (E_RNA) where: Base-Base interactions energy: -215.660 where: short stacking energy: -102.115 Base-Backbone interact. energy: 1.515 local terms energy: -123.254302 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -31.994 flat angles C4'-P-C4' energy: -18.423 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -27.959 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -293.601953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.601953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.752594 (E_RNA) where: Base-Base interactions energy: -181.705 where: short stacking energy: -77.636 Base-Backbone interact. energy: -0.736 local terms energy: -111.311511 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: -17.193 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -292.744352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.744352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.007827 (E_RNA) where: Base-Base interactions energy: -188.405 where: short stacking energy: -82.629 Base-Backbone interact. energy: -0.931 local terms energy: -103.671417 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -17.114 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -476.382578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.382578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.395339 (E_RNA) where: Base-Base interactions energy: -330.466 where: short stacking energy: -120.669 Base-Backbone interact. energy: -0.689 local terms energy: -145.240395 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -33.947 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -37.020 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -518.331266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.331266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.493867 (E_RNA) where: Base-Base interactions energy: -361.207 where: short stacking energy: -150.622 Base-Backbone interact. energy: -0.372 local terms energy: -157.914367 where: bonds (distance) C4'-P energy: -30.932 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -28.055 tors. eta vs tors. theta energy: -38.057 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -459.224456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.224456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.950906 (E_RNA) where: Base-Base interactions energy: -310.196 where: short stacking energy: -135.264 Base-Backbone interact. energy: 0.947 local terms energy: -150.702692 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -37.977 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -455.516440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.516440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.003205 (E_RNA) where: Base-Base interactions energy: -302.525 where: short stacking energy: -129.656 Base-Backbone interact. energy: -0.701 local terms energy: -152.777603 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -35.526 flat angles P-C4'-P energy: -29.235 tors. eta vs tors. theta energy: -38.674 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -437.807650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.807650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.330274 (E_RNA) where: Base-Base interactions energy: -287.588 where: short stacking energy: -125.124 Base-Backbone interact. energy: -0.815 local terms energy: -149.927346 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -41.286 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: 1 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -420.082194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.082194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.142108 (E_RNA) where: Base-Base interactions energy: -285.863 where: short stacking energy: -120.285 Base-Backbone interact. energy: -0.105 local terms energy: -134.173740 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -35.960 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: 10 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -382.741568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.741568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.943218 (E_RNA) where: Base-Base interactions energy: -261.675 where: short stacking energy: -111.578 Base-Backbone interact. energy: -1.413 local terms energy: -119.854620 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -23.964 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -305.967951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.967951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.090147 (E_RNA) where: Base-Base interactions energy: -185.388 where: short stacking energy: -91.178 Base-Backbone interact. energy: 1.826 local terms energy: -122.528838 where: bonds (distance) C4'-P energy: -15.482 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -24.198 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: 4 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -312.599969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.599969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.832789 (E_RNA) where: Base-Base interactions energy: -195.085 where: short stacking energy: -85.051 Base-Backbone interact. energy: -0.255 local terms energy: -117.492539 where: bonds (distance) C4'-P energy: -29.458 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -21.352 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -19.126 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -310.849870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.849870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.927109 (E_RNA) where: Base-Base interactions energy: -179.930 where: short stacking energy: -74.891 Base-Backbone interact. energy: -0.462 local terms energy: -130.534977 where: bonds (distance) C4'-P energy: -31.397 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -22.915 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: 3 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -476.432895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.432895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.473005 (E_RNA) where: Base-Base interactions energy: -325.793 where: short stacking energy: -131.597 Base-Backbone interact. energy: -1.530 local terms energy: -149.149853 where: bonds (distance) C4'-P energy: -28.965 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -33.528 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -508.811157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.811157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.145539 (E_RNA) where: Base-Base interactions energy: -349.539 where: short stacking energy: -137.177 Base-Backbone interact. energy: -0.062 local terms energy: -159.544439 where: bonds (distance) C4'-P energy: -32.043 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -452.613684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.613684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.999966 (E_RNA) where: Base-Base interactions energy: -309.631 where: short stacking energy: -131.741 Base-Backbone interact. energy: -0.165 local terms energy: -143.204034 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -34.152 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -442.563464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.563464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.735987 (E_RNA) where: Base-Base interactions energy: -287.400 where: short stacking energy: -113.470 Base-Backbone interact. energy: -1.000 local terms energy: -154.336131 where: bonds (distance) C4'-P energy: -32.067 bonds (distance) P-C4' energy: -35.275 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -37.313 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: 9 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -456.504327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.504327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.662591 (E_RNA) where: Base-Base interactions energy: -316.384 where: short stacking energy: -131.283 Base-Backbone interact. energy: -0.975 local terms energy: -139.304281 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -35.268 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: 359 Temperature: 1.150000 Total energy: -436.569440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.569440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.395909 (E_RNA) where: Base-Base interactions energy: -303.803 where: short stacking energy: -128.945 Base-Backbone interact. energy: -0.453 local terms energy: -133.139429 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -39.260 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -380.221145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.221145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.232795 (E_RNA) where: Base-Base interactions energy: -249.544 where: short stacking energy: -110.873 Base-Backbone interact. energy: -0.813 local terms energy: -129.875737 where: bonds (distance) C4'-P energy: -31.491 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -12.897 tors. eta vs tors. theta energy: -25.822 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: 4 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -330.231944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.231944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.883115 (E_RNA) where: Base-Base interactions energy: -219.044 where: short stacking energy: -95.910 Base-Backbone interact. energy: -0.763 local terms energy: -111.075745 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -28.637 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: 9, replica: 8 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -313.366433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.366433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.416277 (E_RNA) where: Base-Base interactions energy: -195.432 where: short stacking energy: -83.197 Base-Backbone interact. energy: 0.020 local terms energy: -118.004344 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -18.964 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: 359 Temperature: 1.350000 Total energy: -324.756077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.756077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.393186 (E_RNA) where: Base-Base interactions energy: -203.848 where: short stacking energy: -90.937 Base-Backbone interact. energy: 2.014 local terms energy: -123.558556 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -26.894 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -505.792842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.792842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.858786 (E_RNA) where: Base-Base interactions energy: -341.785 where: short stacking energy: -143.440 Base-Backbone interact. energy: -0.443 local terms energy: -163.631187 where: bonds (distance) C4'-P energy: -34.991 bonds (distance) P-C4' energy: -32.757 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -46.950 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -462.045054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.045054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.454965 (E_RNA) where: Base-Base interactions energy: -315.608 where: short stacking energy: -136.247 Base-Backbone interact. energy: -0.187 local terms energy: -146.660350 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -32.134 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -36.917 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -470.599622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.599622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.168947 (E_RNA) where: Base-Base interactions energy: -317.808 where: short stacking energy: -146.821 Base-Backbone interact. energy: -0.217 local terms energy: -153.144869 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -42.385 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: 6 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -432.687637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.687637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.699371 (E_RNA) where: Base-Base interactions energy: -298.516 where: short stacking energy: -135.928 Base-Backbone interact. energy: -0.068 local terms energy: -134.115443 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -21.932 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -42.760 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: 1 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -444.660709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.660709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.045879 (E_RNA) where: Base-Base interactions energy: -302.718 where: short stacking energy: -137.317 Base-Backbone interact. energy: 0.256 local terms energy: -142.583410 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -38.345 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -425.858026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.858026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.452139 (E_RNA) where: Base-Base interactions energy: -283.561 where: short stacking energy: -123.738 Base-Backbone interact. energy: -0.028 local terms energy: -142.863871 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -39.741 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: 7, replica: 10 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -411.854134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.854134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.852888 (E_RNA) where: Base-Base interactions energy: -264.884 where: short stacking energy: -111.387 Base-Backbone interact. energy: -0.290 local terms energy: -147.678380 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -37.777 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -336.739759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.739759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.007371 (E_RNA) where: Base-Base interactions energy: -222.934 where: short stacking energy: -100.963 Base-Backbone interact. energy: 1.857 local terms energy: -115.930802 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -24.058 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -23.722 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -352.711717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.711717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.935854 (E_RNA) where: Base-Base interactions energy: -220.209 where: short stacking energy: -105.564 Base-Backbone interact. energy: 0.644 local terms energy: -133.370891 where: bonds (distance) C4'-P energy: -28.820 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -23.364 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -315.092275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.092275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.261130 (E_RNA) where: Base-Base interactions energy: -193.415 where: short stacking energy: -91.658 Base-Backbone interact. energy: -0.126 local terms energy: -121.719951 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -26.355 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -506.567546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.567546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.326718 (E_RNA) where: Base-Base interactions energy: -345.617 where: short stacking energy: -148.089 Base-Backbone interact. energy: -0.661 local terms energy: -161.048580 where: bonds (distance) C4'-P energy: -30.653 bonds (distance) P-C4' energy: -32.165 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -42.066 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -477.084872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.084872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.682078 (E_RNA) where: Base-Base interactions energy: -325.170 where: short stacking energy: -144.859 Base-Backbone interact. energy: -0.354 local terms energy: -152.158279 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -42.731 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: 3, replica: 3 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -468.451469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.451469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.679164 (E_RNA) where: Base-Base interactions energy: -314.074 where: short stacking energy: -142.387 Base-Backbone interact. energy: -0.191 local terms energy: -154.413730 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -33.235 flat angles C4'-P-C4' energy: -36.004 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -47.758 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -441.279293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.279293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.513487 (E_RNA) where: Base-Base interactions energy: -284.391 where: short stacking energy: -129.959 Base-Backbone interact. energy: -0.155 local terms energy: -156.967918 where: bonds (distance) C4'-P energy: -31.103 bonds (distance) P-C4' energy: -31.322 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -37.237 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: 6 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -419.561551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.561551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.649537 (E_RNA) where: Base-Base interactions energy: -284.823 where: short stacking energy: -130.993 Base-Backbone interact. energy: -0.243 local terms energy: -134.583217 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -34.074 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -418.387757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.387757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.032769 (E_RNA) where: Base-Base interactions energy: -284.121 where: short stacking energy: -123.825 Base-Backbone interact. energy: 0.103 local terms energy: -135.015207 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -34.099 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -364.159688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.159688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.726558 (E_RNA) where: Base-Base interactions energy: -239.036 where: short stacking energy: -101.516 Base-Backbone interact. energy: -0.132 local terms energy: -125.558567 where: bonds (distance) C4'-P energy: -32.999 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -22.535 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -27.107 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -345.483695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.483695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.901600 (E_RNA) where: Base-Base interactions energy: -234.240 where: short stacking energy: -98.030 Base-Backbone interact. energy: -0.435 local terms energy: -111.226783 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -19.491 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: 9, replica: 8 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -298.819689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.819689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.004561 (E_RNA) where: Base-Base interactions energy: -185.994 where: short stacking energy: -83.590 Base-Backbone interact. energy: -0.486 local terms energy: -112.524369 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -32.770 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -15.904 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -335.751499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.751499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.970285 (E_RNA) where: Base-Base interactions energy: -226.328 where: short stacking energy: -113.716 Base-Backbone interact. energy: -0.229 local terms energy: -109.413227 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -29.835 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -484.298117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.298117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.321086 (E_RNA) where: Base-Base interactions energy: -324.891 where: short stacking energy: -141.433 Base-Backbone interact. energy: -0.029 local terms energy: -159.400862 where: bonds (distance) C4'-P energy: -31.732 bonds (distance) P-C4' energy: -33.241 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -39.085 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -485.933501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.933501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.124626 (E_RNA) where: Base-Base interactions energy: -328.673 where: short stacking energy: -141.351 Base-Backbone interact. energy: -0.431 local terms energy: -157.020693 where: bonds (distance) C4'-P energy: -31.194 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -42.451 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: 3 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -459.151214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.151214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.562913 (E_RNA) where: Base-Base interactions energy: -301.801 where: short stacking energy: -133.219 Base-Backbone interact. energy: -0.407 local terms energy: -157.355012 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -31.642 flat angles C4'-P-C4' energy: -35.383 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -39.590 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -446.083462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.083462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.244452 (E_RNA) where: Base-Base interactions energy: -310.498 where: short stacking energy: -139.788 Base-Backbone interact. energy: 0.343 local terms energy: -136.089514 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -40.967 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: 10 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -439.988032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.988032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.978627 (E_RNA) where: Base-Base interactions energy: -301.221 where: short stacking energy: -132.227 Base-Backbone interact. energy: 0.272 local terms energy: -140.029218 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -36.069 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -412.851962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.851962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.181102 (E_RNA) where: Base-Base interactions energy: -289.792 where: short stacking energy: -118.581 Base-Backbone interact. energy: -0.442 local terms energy: -122.946859 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -10.986 tors. eta vs tors. theta energy: -32.451 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -370.905373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.905373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.353536 (E_RNA) where: Base-Base interactions energy: -244.566 where: short stacking energy: -103.177 Base-Backbone interact. energy: 0.342 local terms energy: -127.129460 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -28.032 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: 4 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -342.513906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.513906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.127768 (E_RNA) where: Base-Base interactions energy: -221.362 where: short stacking energy: -102.447 Base-Backbone interact. energy: -0.297 local terms energy: -121.469474 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -26.750 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -303.615183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.615183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.013473 (E_RNA) where: Base-Base interactions energy: -187.604 where: short stacking energy: -89.919 Base-Backbone interact. energy: 0.458 local terms energy: -116.867085 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -23.762 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -309.763920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.763920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.348388 (E_RNA) where: Base-Base interactions energy: -187.783 where: short stacking energy: -92.396 Base-Backbone interact. energy: -0.445 local terms energy: -122.120556 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -20.892 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: 1, replica: 2 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -478.445461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.445461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.953211 (E_RNA) where: Base-Base interactions energy: -317.698 where: short stacking energy: -143.490 Base-Backbone interact. energy: -0.523 local terms energy: -160.731997 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -45.000 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -468.373082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.373082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.974709 (E_RNA) where: Base-Base interactions energy: -319.018 where: short stacking energy: -129.363 Base-Backbone interact. energy: -0.475 local terms energy: -149.482568 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -42.492 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: 3, replica: 5 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -463.248180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.248180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.761325 (E_RNA) where: Base-Base interactions energy: -301.704 where: short stacking energy: -135.699 Base-Backbone interact. energy: 0.057 local terms energy: -162.114625 where: bonds (distance) C4'-P energy: -29.503 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -45.593 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -461.027084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.027084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.358088 (E_RNA) where: Base-Base interactions energy: -319.313 where: short stacking energy: -152.568 Base-Backbone interact. energy: -0.985 local terms energy: -141.060437 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -40.455 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -423.158328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.158328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.519532 (E_RNA) where: Base-Base interactions energy: -284.798 where: short stacking energy: -120.235 Base-Backbone interact. energy: -1.024 local terms energy: -137.698201 where: bonds (distance) C4'-P energy: -31.974 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -28.777 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -429.743034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.743034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.636356 (E_RNA) where: Base-Base interactions energy: -292.942 where: short stacking energy: -120.898 Base-Backbone interact. energy: -0.132 local terms energy: -137.561854 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -32.984 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -374.834813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.834813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.831671 (E_RNA) where: Base-Base interactions energy: -243.279 where: short stacking energy: -115.365 Base-Backbone interact. energy: -0.665 local terms energy: -131.888315 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -37.608 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -308.029527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.029527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.224441 (E_RNA) where: Base-Base interactions energy: -187.458 where: short stacking energy: -89.154 Base-Backbone interact. energy: -1.177 local terms energy: -119.589417 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -19.141 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: 4 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -323.254604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.254604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.880259 (E_RNA) where: Base-Base interactions energy: -219.376 where: short stacking energy: -92.349 Base-Backbone interact. energy: -0.153 local terms energy: -104.351590 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -33.251 flat angles C4'-P-C4' energy: -23.073 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -17.666 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: 363 Temperature: 1.350000 Total energy: -312.062426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.062426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.149239 (E_RNA) where: Base-Base interactions energy: -194.922 where: short stacking energy: -91.026 Base-Backbone interact. energy: -1.639 local terms energy: -115.588565 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -19.459 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -20.828 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -480.267193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.267193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.525905 (E_RNA) where: Base-Base interactions energy: -320.031 where: short stacking energy: -132.649 Base-Backbone interact. energy: -0.149 local terms energy: -160.345785 where: bonds (distance) C4'-P energy: -33.390 bonds (distance) P-C4' energy: -36.504 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -37.362 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: 2 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -473.875262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.875262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.170216 (E_RNA) where: Base-Base interactions energy: -314.965 where: short stacking energy: -141.288 Base-Backbone interact. energy: -0.091 local terms energy: -159.114238 where: bonds (distance) C4'-P energy: -31.742 bonds (distance) P-C4' energy: -34.124 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -42.569 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -472.735294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.735294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.171392 (E_RNA) where: Base-Base interactions energy: -321.500 where: short stacking energy: -133.792 Base-Backbone interact. energy: -0.222 local terms energy: -151.449266 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -35.277 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -41.506 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -457.094748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.094748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.112770 (E_RNA) where: Base-Base interactions energy: -316.265 where: short stacking energy: -129.989 Base-Backbone interact. energy: -0.238 local terms energy: -140.609941 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -38.273 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: 6 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -421.805761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.805761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.107167 (E_RNA) where: Base-Base interactions energy: -289.860 where: short stacking energy: -123.437 Base-Backbone interact. energy: -0.196 local terms energy: -132.050485 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -13.412 tors. eta vs tors. theta energy: -35.962 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -423.629710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.629710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.730494 (E_RNA) where: Base-Base interactions energy: -288.874 where: short stacking energy: -125.954 Base-Backbone interact. energy: -0.287 local terms energy: -134.569418 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -34.636 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: 7, replica: 9 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -372.164266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.164266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.582813 (E_RNA) where: Base-Base interactions energy: -233.122 where: short stacking energy: -107.478 Base-Backbone interact. energy: -0.272 local terms energy: -139.188231 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -34.194 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: 7 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -328.487113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.487113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.522781 (E_RNA) where: Base-Base interactions energy: -217.582 where: short stacking energy: -102.949 Base-Backbone interact. energy: -0.041 local terms energy: -111.899803 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -20.567 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -26.030 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -314.933229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.933229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.466363 (E_RNA) where: Base-Base interactions energy: -207.579 where: short stacking energy: -93.919 Base-Backbone interact. energy: 1.423 local terms energy: -109.310485 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -19.265 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: 8 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -292.124575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.124575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.303218 (E_RNA) where: Base-Base interactions energy: -180.053 where: short stacking energy: -81.111 Base-Backbone interact. energy: 2.501 local terms energy: -114.750815 where: bonds (distance) C4'-P energy: -30.404 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -10.942 tors. eta vs tors. theta energy: -18.574 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: 3 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -485.983391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.983391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.663371 (E_RNA) where: Base-Base interactions energy: -326.893 where: short stacking energy: -149.766 Base-Backbone interact. energy: -0.147 local terms energy: -159.623172 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -41.583 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -470.909378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.909378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.960943 (E_RNA) where: Base-Base interactions energy: -321.247 where: short stacking energy: -137.515 Base-Backbone interact. energy: -0.218 local terms energy: -150.496535 where: bonds (distance) C4'-P energy: -32.509 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -36.309 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -471.227908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.227908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.318988 (E_RNA) where: Base-Base interactions energy: -318.293 where: short stacking energy: -139.107 Base-Backbone interact. energy: 0.576 local terms energy: -153.602237 where: bonds (distance) C4'-P energy: -30.553 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -41.316 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -441.266175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.266175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.650722 (E_RNA) where: Base-Base interactions energy: -295.834 where: short stacking energy: -139.041 Base-Backbone interact. energy: -0.343 local terms energy: -145.473245 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -33.039 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -441.710112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.710112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.095432 (E_RNA) where: Base-Base interactions energy: -299.930 where: short stacking energy: -120.449 Base-Backbone interact. energy: -0.082 local terms energy: -142.083564 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -32.151 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -407.034845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.034845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.634877 (E_RNA) where: Base-Base interactions energy: -271.543 where: short stacking energy: -117.906 Base-Backbone interact. energy: -0.875 local terms energy: -135.216898 where: bonds (distance) C4'-P energy: -31.407 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -29.607 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -365.481322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.481322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.585414 (E_RNA) where: Base-Base interactions energy: -245.787 where: short stacking energy: -106.869 Base-Backbone interact. energy: -0.197 local terms energy: -119.601622 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -26.991 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -322.898392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.898392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.232252 (E_RNA) where: Base-Base interactions energy: -206.146 where: short stacking energy: -87.975 Base-Backbone interact. energy: -0.499 local terms energy: -116.587842 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -34.072 flat angles C4'-P-C4' energy: -20.870 flat angles P-C4'-P energy: -7.610 tors. eta vs tors. theta energy: -26.765 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -313.779282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.779282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.527011 (E_RNA) where: Base-Base interactions energy: -188.252 where: short stacking energy: -93.954 Base-Backbone interact. energy: -0.184 local terms energy: -126.090841 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -31.592 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -28.884 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: 10, replica: 8 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -307.828621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.828621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.123984 (E_RNA) where: Base-Base interactions energy: -191.453 where: short stacking energy: -91.467 Base-Backbone interact. energy: -0.520 local terms energy: -116.150221 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -24.738 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: 2 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -482.289934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.289934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.510183 (E_RNA) where: Base-Base interactions energy: -323.748 where: short stacking energy: -150.868 Base-Backbone interact. energy: -0.247 local terms energy: -158.515454 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -32.703 flat angles C4'-P-C4' energy: -36.436 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -45.921 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: 366 Temperature: 0.950000 Total energy: -479.006093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.006093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.043456 (E_RNA) where: Base-Base interactions energy: -309.985 where: short stacking energy: -145.007 Base-Backbone interact. energy: -1.151 local terms energy: -167.907782 where: bonds (distance) C4'-P energy: -32.879 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -46.116 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -452.719565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.719565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.939052 (E_RNA) where: Base-Base interactions energy: -310.740 where: short stacking energy: -142.879 Base-Backbone interact. energy: -0.330 local terms energy: -141.869574 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -19.473 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -40.399 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: 366 Temperature: 1.050000 Total energy: -449.243969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.243969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.348228 (E_RNA) where: Base-Base interactions energy: -296.620 where: short stacking energy: -131.773 Base-Backbone interact. energy: -1.037 local terms energy: -151.690369 where: bonds (distance) C4'-P energy: -31.222 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -36.267 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: 366 Temperature: 1.100000 Total energy: -449.439136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.439136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.855335 (E_RNA) where: Base-Base interactions energy: -308.536 where: short stacking energy: -127.531 Base-Backbone interact. energy: -0.063 local terms energy: -141.255354 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -39.808 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -413.196393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.196393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.551263 (E_RNA) where: Base-Base interactions energy: -275.956 where: short stacking energy: -122.824 Base-Backbone interact. energy: -0.163 local terms energy: -137.432554 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -34.834 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: 9 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -380.524093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.524093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.781779 (E_RNA) where: Base-Base interactions energy: -253.011 where: short stacking energy: -121.820 Base-Backbone interact. energy: -0.068 local terms energy: -127.703045 where: bonds (distance) C4'-P energy: -31.793 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -23.082 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -31.989 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: 8, replica: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -327.675065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.675065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.753999 (E_RNA) where: Base-Base interactions energy: -211.349 where: short stacking energy: -92.380 Base-Backbone interact. energy: 0.155 local terms energy: -116.560259 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -32.828 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -21.883 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: 7 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -305.758628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.758628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.050599 (E_RNA) where: Base-Base interactions energy: -194.758 where: short stacking energy: -87.704 Base-Backbone interact. energy: -0.361 local terms energy: -111.930994 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -13.511 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -301.568607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.568607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.785837 (E_RNA) where: Base-Base interactions energy: -184.213 where: short stacking energy: -79.009 Base-Backbone interact. energy: -1.099 local terms energy: -116.473319 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -32.929 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -17.362 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: 2 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -482.423889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.423889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.609339 (E_RNA) where: Base-Base interactions energy: -320.159 where: short stacking energy: -139.978 Base-Backbone interact. energy: -0.116 local terms energy: -162.334259 where: bonds (distance) C4'-P energy: -30.788 bonds (distance) P-C4' energy: -31.670 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -43.811 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -463.564956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.564956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.815677 (E_RNA) where: Base-Base interactions energy: -310.204 where: short stacking energy: -130.104 Base-Backbone interact. energy: 1.472 local terms energy: -155.083724 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -33.428 flat angles C4'-P-C4' energy: -36.600 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -30.489 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: 6 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -438.340041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.340041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.774895 (E_RNA) where: Base-Base interactions energy: -287.994 where: short stacking energy: -126.992 Base-Backbone interact. energy: -0.946 local terms energy: -149.835030 where: bonds (distance) C4'-P energy: -31.058 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -37.938 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -447.589016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.589016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.171310 (E_RNA) where: Base-Base interactions energy: -304.401 where: short stacking energy: -132.831 Base-Backbone interact. energy: -0.819 local terms energy: -142.951140 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -40.909 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -424.144092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.144092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.230141 (E_RNA) where: Base-Base interactions energy: -284.454 where: short stacking energy: -117.864 Base-Backbone interact. energy: -0.101 local terms energy: -139.675179 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -37.158 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: 10 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -414.188843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.188843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.307406 (E_RNA) where: Base-Base interactions energy: -272.325 where: short stacking energy: -118.241 Base-Backbone interact. energy: -0.621 local terms energy: -141.361784 where: bonds (distance) C4'-P energy: -32.397 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -37.645 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: 367 Temperature: 1.200000 Total energy: -339.402889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.402889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.559706 (E_RNA) where: Base-Base interactions energy: -217.809 where: short stacking energy: -108.218 Base-Backbone interact. energy: -0.170 local terms energy: -121.580590 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -20.171 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -305.395197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.395197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.697944 (E_RNA) where: Base-Base interactions energy: -185.078 where: short stacking energy: -90.604 Base-Backbone interact. energy: -0.368 local terms energy: -120.252808 where: bonds (distance) C4'-P energy: -30.583 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -20.429 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: 4 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -332.209578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.209578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.683089 (E_RNA) where: Base-Base interactions energy: -223.029 where: short stacking energy: -94.447 Base-Backbone interact. energy: -0.473 local terms energy: -109.180885 where: bonds (distance) C4'-P energy: -30.814 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -5.591 tors. eta vs tors. theta energy: -20.084 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: 8 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -300.240705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.240705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.383356 (E_RNA) where: Base-Base interactions energy: -181.911 where: short stacking energy: -73.127 Base-Backbone interact. energy: -0.443 local terms energy: -118.029613 where: bonds (distance) C4'-P energy: -29.305 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -14.228 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -477.146867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.146867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.317002 (E_RNA) where: Base-Base interactions energy: -319.598 where: short stacking energy: -140.862 Base-Backbone interact. energy: 0.163 local terms energy: -157.881698 where: bonds (distance) C4'-P energy: -34.373 bonds (distance) P-C4' energy: -32.575 flat angles C4'-P-C4' energy: -35.545 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -38.089 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: 2 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -476.681693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.681693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.243804 (E_RNA) where: Base-Base interactions energy: -332.172 where: short stacking energy: -142.722 Base-Backbone interact. energy: -0.786 local terms energy: -144.285900 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -37.429 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: 3, replica: 5 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -456.718779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.718779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.102608 (E_RNA) where: Base-Base interactions energy: -305.080 where: short stacking energy: -135.117 Base-Backbone interact. energy: -0.422 local terms energy: -151.600049 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -42.540 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: 4, replica: 6 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -432.928609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.928609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.136050 (E_RNA) where: Base-Base interactions energy: -289.809 where: short stacking energy: -125.225 Base-Backbone interact. energy: -0.325 local terms energy: -143.002143 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -40.176 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -409.453903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.453903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.570957 (E_RNA) where: Base-Base interactions energy: -272.589 where: short stacking energy: -119.095 Base-Backbone interact. energy: -0.049 local terms energy: -136.933265 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -38.162 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -403.150047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.150047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.444102 (E_RNA) where: Base-Base interactions energy: -275.584 where: short stacking energy: -114.382 Base-Backbone interact. energy: -0.613 local terms energy: -127.246818 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -33.027 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: 9 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -367.077194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.077194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.331976 (E_RNA) where: Base-Base interactions energy: -243.912 where: short stacking energy: -120.914 Base-Backbone interact. energy: -0.207 local terms energy: -123.213427 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -33.501 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -331.919420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.919420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.299950 (E_RNA) where: Base-Base interactions energy: -218.277 where: short stacking energy: -91.405 Base-Backbone interact. energy: -0.324 local terms energy: -113.699442 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -15.789 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -373.225345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.225345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.365328 (E_RNA) where: Base-Base interactions energy: -256.981 where: short stacking energy: -100.640 Base-Backbone interact. energy: 1.041 local terms energy: -117.425277 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -29.845 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: 8 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -299.529088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.529088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.539801 (E_RNA) where: Base-Base interactions energy: -180.635 where: short stacking energy: -82.184 Base-Backbone interact. energy: -0.274 local terms energy: -118.631519 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -17.610 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: 1, replica: 3 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -491.008736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.008736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.574368 (E_RNA) where: Base-Base interactions energy: -331.367 where: short stacking energy: -148.093 Base-Backbone interact. energy: -0.365 local terms energy: -159.842189 where: bonds (distance) C4'-P energy: -31.911 bonds (distance) P-C4' energy: -34.297 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -41.905 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -464.540427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.540427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.786987 (E_RNA) where: Base-Base interactions energy: -317.807 where: short stacking energy: -135.256 Base-Backbone interact. energy: 2.731 local terms energy: -149.711405 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -35.089 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -36.938 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -461.863613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.863613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.691393 (E_RNA) where: Base-Base interactions energy: -307.053 where: short stacking energy: -132.941 Base-Backbone interact. energy: -0.770 local terms energy: -154.868282 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -33.332 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -46.797 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -448.610440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.610440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.137540 (E_RNA) where: Base-Base interactions energy: -302.138 where: short stacking energy: -126.515 Base-Backbone interact. energy: -0.645 local terms energy: -146.355131 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -40.863 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: 5, replica: 10 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -435.215285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.215285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.299354 (E_RNA) where: Base-Base interactions energy: -285.068 where: short stacking energy: -127.043 Base-Backbone interact. energy: -0.062 local terms energy: -150.169513 where: bonds (distance) C4'-P energy: -33.453 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -40.403 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: 9 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -364.363767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.363767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.503089 (E_RNA) where: Base-Base interactions energy: -238.925 where: short stacking energy: -105.902 Base-Backbone interact. energy: 0.520 local terms energy: -126.098260 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -29.510 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: 1 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -401.057347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.057347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.708025 (E_RNA) where: Base-Base interactions energy: -267.799 where: short stacking energy: -117.238 Base-Backbone interact. energy: -0.009 local terms energy: -133.899175 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -33.528 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: 4 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -379.079281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.079281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.555923 (E_RNA) where: Base-Base interactions energy: -247.480 where: short stacking energy: -105.786 Base-Backbone interact. energy: -0.114 local terms energy: -131.961657 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -30.617 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -310.741967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.741967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.989196 (E_RNA) where: Base-Base interactions energy: -213.023 where: short stacking energy: -91.178 Base-Backbone interact. energy: -0.277 local terms energy: -97.689362 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -17.031 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -19.618 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: 8 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -324.302423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.302423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.502069 (E_RNA) where: Base-Base interactions energy: -198.525 where: short stacking energy: -92.432 Base-Backbone interact. energy: -0.103 local terms energy: -125.873589 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -19.658 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: 5 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -475.761677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.761677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.303312 (E_RNA) where: Base-Base interactions energy: -314.626 where: short stacking energy: -139.203 Base-Backbone interact. energy: -0.031 local terms energy: -161.645736 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -36.058 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -38.675 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -464.792713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.792713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.236811 (E_RNA) where: Base-Base interactions energy: -322.535 where: short stacking energy: -140.997 Base-Backbone interact. energy: -0.178 local terms energy: -142.524528 where: bonds (distance) C4'-P energy: -14.667 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -37.046 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -36.684 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: 3, replica: 6 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -460.933065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.933065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.118393 (E_RNA) where: Base-Base interactions energy: -317.594 where: short stacking energy: -134.709 Base-Backbone interact. energy: -0.728 local terms energy: -142.796245 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -36.471 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -38.745 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: 2 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -447.183283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.183283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.260446 (E_RNA) where: Base-Base interactions energy: -297.401 where: short stacking energy: -133.595 Base-Backbone interact. energy: -0.239 local terms energy: -150.620181 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -36.608 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -44.173 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -403.656717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.656717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.889196 (E_RNA) where: Base-Base interactions energy: -274.584 where: short stacking energy: -113.468 Base-Backbone interact. energy: -0.279 local terms energy: -129.025661 where: bonds (distance) C4'-P energy: -30.802 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -27.039 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -369.914195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.914195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.114307 (E_RNA) where: Base-Base interactions energy: -239.892 where: short stacking energy: -109.251 Base-Backbone interact. energy: -0.909 local terms energy: -129.313430 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -27.352 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: 4 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -363.276739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.276739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.417656 (E_RNA) where: Base-Base interactions energy: -231.770 where: short stacking energy: -107.658 Base-Backbone interact. energy: -0.723 local terms energy: -130.924166 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -34.016 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -34.427 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -409.729163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.729163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.458853 (E_RNA) where: Base-Base interactions energy: -269.846 where: short stacking energy: -120.048 Base-Backbone interact. energy: -0.281 local terms energy: -140.331179 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -36.300 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -338.877394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.877394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.993690 (E_RNA) where: Base-Base interactions energy: -216.936 where: short stacking energy: -93.418 Base-Backbone interact. energy: -0.284 local terms energy: -121.773456 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -31.121 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -280.312356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.312356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.351877 (E_RNA) where: Base-Base interactions energy: -169.899 where: short stacking energy: -72.521 Base-Backbone interact. energy: 0.437 local terms energy: -110.889920 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -9.137 tors. eta vs tors. theta energy: -16.482 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: 5 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -475.334937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.334937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.360429 (E_RNA) where: Base-Base interactions energy: -323.385 where: short stacking energy: -137.862 Base-Backbone interact. energy: -0.009 local terms energy: -151.966650 where: bonds (distance) C4'-P energy: -30.572 bonds (distance) P-C4' energy: -35.626 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -34.255 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: 371 Temperature: 0.950000 Total energy: -482.050512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.050512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.088876 (E_RNA) where: Base-Base interactions energy: -327.795 where: short stacking energy: -129.844 Base-Backbone interact. energy: -0.910 local terms energy: -153.383629 where: bonds (distance) C4'-P energy: -31.010 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -33.514 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -472.117795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.117795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.464603 (E_RNA) where: Base-Base interactions energy: -329.299 where: short stacking energy: -148.473 Base-Backbone interact. energy: -0.806 local terms energy: -142.358982 where: bonds (distance) C4'-P energy: -26.576 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -39.785 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: 2 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -431.454559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.454559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.643462 (E_RNA) where: Base-Base interactions energy: -290.381 where: short stacking energy: -122.986 Base-Backbone interact. energy: -0.571 local terms energy: -140.691222 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -35.130 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: 10 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -409.018948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.018948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.080645 (E_RNA) where: Base-Base interactions energy: -285.667 where: short stacking energy: -113.464 Base-Backbone interact. energy: 1.264 local terms energy: -124.678451 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -22.041 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -393.007381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.007381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.105684 (E_RNA) where: Base-Base interactions energy: -250.752 where: short stacking energy: -122.866 Base-Backbone interact. energy: -0.935 local terms energy: -142.418116 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -35.422 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -394.185506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.185506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.551992 (E_RNA) where: Base-Base interactions energy: -264.956 where: short stacking energy: -117.474 Base-Backbone interact. energy: -0.135 local terms energy: -129.461231 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -33.552 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: 1 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -385.105188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.105188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.220037 (E_RNA) where: Base-Base interactions energy: -250.729 where: short stacking energy: -108.541 Base-Backbone interact. energy: -0.595 local terms energy: -133.895913 where: bonds (distance) C4'-P energy: -30.704 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -29.372 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: 8 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -332.959415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.959415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.278963 (E_RNA) where: Base-Base interactions energy: -200.322 where: short stacking energy: -90.308 Base-Backbone interact. energy: -0.331 local terms energy: -132.625360 where: bonds (distance) C4'-P energy: -32.350 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -24.379 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: 7 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -314.612477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.612477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.767602 (E_RNA) where: Base-Base interactions energy: -194.505 where: short stacking energy: -86.882 Base-Backbone interact. energy: -0.267 local terms energy: -119.995675 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -22.133 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: 372 Temperature: 0.900000 Total energy: -470.745389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.745389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.782386 (E_RNA) where: Base-Base interactions energy: -318.375 where: short stacking energy: -143.905 Base-Backbone interact. energy: -0.552 local terms energy: -151.855162 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -33.338 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -44.076 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: 372 Temperature: 0.950000 Total energy: -469.180901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.180901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.227150 (E_RNA) where: Base-Base interactions energy: -316.258 where: short stacking energy: -140.176 Base-Backbone interact. energy: -0.228 local terms energy: -152.741410 where: bonds (distance) C4'-P energy: -33.378 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -41.967 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: 2 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -466.471009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.471009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.541007 (E_RNA) where: Base-Base interactions energy: -319.161 where: short stacking energy: -146.296 Base-Backbone interact. energy: -0.137 local terms energy: -147.242817 where: bonds (distance) C4'-P energy: -32.656 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -40.800 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: 6 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -444.669498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.669498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.082168 (E_RNA) where: Base-Base interactions energy: -291.186 where: short stacking energy: -131.945 Base-Backbone interact. energy: -0.537 local terms energy: -153.359748 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -36.764 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -407.463472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.463472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.264083 (E_RNA) where: Base-Base interactions energy: -256.757 where: short stacking energy: -121.716 Base-Backbone interact. energy: -0.169 local terms energy: -151.338299 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -33.288 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -35.196 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -394.730624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.730624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.903727 (E_RNA) where: Base-Base interactions energy: -276.058 where: short stacking energy: -104.382 Base-Backbone interact. energy: -0.576 local terms energy: -118.269330 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -28.286 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: 1 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -366.988973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.988973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.441924 (E_RNA) where: Base-Base interactions energy: -230.717 where: short stacking energy: -111.590 Base-Backbone interact. energy: -1.214 local terms energy: -135.511219 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -31.218 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -30.770 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -356.473555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.473555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.514093 (E_RNA) where: Base-Base interactions energy: -221.105 where: short stacking energy: -101.637 Base-Backbone interact. energy: -0.752 local terms energy: -134.657089 where: bonds (distance) C4'-P energy: -29.565 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -29.870 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: 8 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -308.038279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.038279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.396582 (E_RNA) where: Base-Base interactions energy: -193.967 where: short stacking energy: -99.311 Base-Backbone interact. energy: 1.227 local terms energy: -115.656570 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -18.691 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: 372 Temperature: 1.350000 Total energy: -287.000422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.000422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.099000 (E_RNA) where: Base-Base interactions energy: -183.726 where: short stacking energy: -82.037 Base-Backbone interact. energy: -0.501 local terms energy: -102.871346 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -19.253 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -16.451 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -469.125390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.125390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.626048 (E_RNA) where: Base-Base interactions energy: -307.935 where: short stacking energy: -132.781 Base-Backbone interact. energy: -0.772 local terms energy: -160.919327 where: bonds (distance) C4'-P energy: -31.928 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -35.531 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -39.172 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -469.391185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.391185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.860528 (E_RNA) where: Base-Base interactions energy: -315.886 where: short stacking energy: -139.417 Base-Backbone interact. energy: 1.447 local terms energy: -155.420678 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -33.757 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -38.648 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -464.731646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.731646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.797195 (E_RNA) where: Base-Base interactions energy: -318.891 where: short stacking energy: -142.299 Base-Backbone interact. energy: -1.246 local terms energy: -144.660102 where: bonds (distance) C4'-P energy: -17.930 bonds (distance) P-C4' energy: -32.993 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -44.033 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -445.582337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.582337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.915369 (E_RNA) where: Base-Base interactions energy: -294.753 where: short stacking energy: -126.683 Base-Backbone interact. energy: -0.914 local terms energy: -150.248679 where: bonds (distance) C4'-P energy: -32.498 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -35.517 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -399.854479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.854479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.909288 (E_RNA) where: Base-Base interactions energy: -257.583 where: short stacking energy: -125.558 Base-Backbone interact. energy: -0.092 local terms energy: -142.234092 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -34.711 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -415.518227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.518227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.744658 (E_RNA) where: Base-Base interactions energy: -284.172 where: short stacking energy: -121.152 Base-Backbone interact. energy: 0.262 local terms energy: -131.834178 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -26.335 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: 1 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -363.436810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.436810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.622920 (E_RNA) where: Base-Base interactions energy: -231.484 where: short stacking energy: -107.008 Base-Backbone interact. energy: 0.522 local terms energy: -132.661625 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -27.021 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: 8 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -337.218809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.218809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.583572 (E_RNA) where: Base-Base interactions energy: -215.492 where: short stacking energy: -98.922 Base-Backbone interact. energy: -0.111 local terms energy: -121.980206 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -30.124 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: 9 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -311.245267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.245267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.439810 (E_RNA) where: Base-Base interactions energy: -216.274 where: short stacking energy: -89.459 Base-Backbone interact. energy: 0.342 local terms energy: -95.507289 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -16.973 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -18.589 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -301.645702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.645702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.820376 (E_RNA) where: Base-Base interactions energy: -188.968 where: short stacking energy: -87.219 Base-Backbone interact. energy: -0.991 local terms energy: -111.861128 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -18.625 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -481.853977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.853977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.647542 (E_RNA) where: Base-Base interactions energy: -321.019 where: short stacking energy: -138.897 Base-Backbone interact. energy: -0.394 local terms energy: -161.234270 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -34.430 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -40.875 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -475.140823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.140823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.630412 (E_RNA) where: Base-Base interactions energy: -316.442 where: short stacking energy: -136.932 Base-Backbone interact. energy: -0.121 local terms energy: -159.066712 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -36.931 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -38.733 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -452.276386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.276386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.597532 (E_RNA) where: Base-Base interactions energy: -297.617 where: short stacking energy: -123.763 Base-Backbone interact. energy: -0.239 local terms energy: -155.741194 where: bonds (distance) C4'-P energy: -31.488 bonds (distance) P-C4' energy: -30.306 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -42.293 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -453.746308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.746308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.945008 (E_RNA) where: Base-Base interactions energy: -301.540 where: short stacking energy: -133.602 Base-Backbone interact. energy: -0.017 local terms energy: -152.388888 where: bonds (distance) C4'-P energy: -32.338 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -40.681 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: 10 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -406.365869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.365869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.728797 (E_RNA) where: Base-Base interactions energy: -276.371 where: short stacking energy: -101.174 Base-Backbone interact. energy: -0.601 local terms energy: -129.756522 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -22.072 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -387.523853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.523853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.587020 (E_RNA) where: Base-Base interactions energy: -261.030 where: short stacking energy: -106.332 Base-Backbone interact. energy: -0.118 local terms energy: -126.439144 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -27.262 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -323.118126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.118126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.159957 (E_RNA) where: Base-Base interactions energy: -202.786 where: short stacking energy: -103.990 Base-Backbone interact. energy: 0.348 local terms energy: -120.722528 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -21.415 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -371.879372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.879372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.981049 (E_RNA) where: Base-Base interactions energy: -244.019 where: short stacking energy: -105.004 Base-Backbone interact. energy: -0.385 local terms energy: -127.577784 where: bonds (distance) C4'-P energy: -16.196 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -30.858 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -320.813337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.813337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.903527 (E_RNA) where: Base-Base interactions energy: -200.280 where: short stacking energy: -88.770 Base-Backbone interact. energy: -0.521 local terms energy: -120.102999 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -23.811 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: 374 Temperature: 1.350000 Total energy: -330.503447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.503447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.804280 (E_RNA) where: Base-Base interactions energy: -202.285 where: short stacking energy: -86.037 Base-Backbone interact. energy: -0.322 local terms energy: -128.196434 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -26.017 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -493.539480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.539480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.669720 (E_RNA) where: Base-Base interactions energy: -337.531 where: short stacking energy: -138.239 Base-Backbone interact. energy: -0.352 local terms energy: -155.787132 where: bonds (distance) C4'-P energy: -34.434 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -37.241 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -444.974898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.974898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.070769 (E_RNA) where: Base-Base interactions energy: -284.988 where: short stacking energy: -131.178 Base-Backbone interact. energy: -0.031 local terms energy: -160.051271 where: bonds (distance) C4'-P energy: -32.705 bonds (distance) P-C4' energy: -34.247 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -35.908 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -449.094254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.094254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.495755 (E_RNA) where: Base-Base interactions energy: -291.069 where: short stacking energy: -123.592 Base-Backbone interact. energy: -0.528 local terms energy: -157.898617 where: bonds (distance) C4'-P energy: -30.910 bonds (distance) P-C4' energy: -32.406 flat angles C4'-P-C4' energy: -35.073 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -36.227 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -452.453022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.453022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.853202 (E_RNA) where: Base-Base interactions energy: -306.467 where: short stacking energy: -127.481 Base-Backbone interact. energy: -0.158 local terms energy: -146.228034 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -37.424 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -422.037253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.037253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.056128 (E_RNA) where: Base-Base interactions energy: -273.717 where: short stacking energy: -124.766 Base-Backbone interact. energy: -0.022 local terms energy: -148.317395 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -39.010 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: 4 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -396.841696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.841696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.236772 (E_RNA) where: Base-Base interactions energy: -250.252 where: short stacking energy: -110.685 Base-Backbone interact. energy: -1.275 local terms energy: -145.709784 where: bonds (distance) C4'-P energy: -31.334 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -37.283 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -366.522328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.522328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.282270 (E_RNA) where: Base-Base interactions energy: -238.121 where: short stacking energy: -109.847 Base-Backbone interact. energy: -0.178 local terms energy: -128.983326 where: bonds (distance) C4'-P energy: -31.105 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -32.380 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: 8, replica: 1 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -352.892177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.892177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.913596 (E_RNA) where: Base-Base interactions energy: -222.863 where: short stacking energy: -99.650 Base-Backbone interact. energy: -1.567 local terms energy: -128.483688 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -27.278 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: 7 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -318.777290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.777290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.847021 (E_RNA) where: Base-Base interactions energy: -206.168 where: short stacking energy: -90.476 Base-Backbone interact. energy: -0.443 local terms energy: -112.235927 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -21.717 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -21.689 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: 9 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -286.949138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.949138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.032047 (E_RNA) where: Base-Base interactions energy: -185.105 where: short stacking energy: -83.357 Base-Backbone interact. energy: -0.840 local terms energy: -101.087725 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -13.049 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -19.022 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: 1, replica: 5 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -483.154013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.154013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.782714 (E_RNA) where: Base-Base interactions energy: -313.777 where: short stacking energy: -142.736 Base-Backbone interact. energy: -1.065 local terms energy: -168.940973 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -33.579 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -45.868 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: 2, replica: 6 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -468.696062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.696062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.801577 (E_RNA) where: Base-Base interactions energy: -306.604 where: short stacking energy: -131.352 Base-Backbone interact. energy: -0.381 local terms energy: -161.817017 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -34.314 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -44.200 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -466.640308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.640308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.057241 (E_RNA) where: Base-Base interactions energy: -309.708 where: short stacking energy: -140.676 Base-Backbone interact. energy: 1.294 local terms energy: -158.643811 where: bonds (distance) C4'-P energy: -33.860 bonds (distance) P-C4' energy: -34.356 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -42.159 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: 4, replica: 3 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -442.691696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.691696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.345065 (E_RNA) where: Base-Base interactions energy: -297.652 where: short stacking energy: -127.686 Base-Backbone interact. energy: -0.102 local terms energy: -145.590783 where: bonds (distance) C4'-P energy: -33.483 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -36.811 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -432.697090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.697090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.975862 (E_RNA) where: Base-Base interactions energy: -292.908 where: short stacking energy: -122.658 Base-Backbone interact. energy: -0.182 local terms energy: -139.886115 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -31.037 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -396.392513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.392513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.110914 (E_RNA) where: Base-Base interactions energy: -257.529 where: short stacking energy: -124.745 Base-Backbone interact. energy: 0.125 local terms energy: -139.706450 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -37.857 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -339.256097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.256097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.916448 (E_RNA) where: Base-Base interactions energy: -214.812 where: short stacking energy: -108.812 Base-Backbone interact. energy: -0.420 local terms energy: -124.684078 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -25.483 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: 8, replica: 8 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -313.654250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.654250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.840293 (E_RNA) where: Base-Base interactions energy: -202.603 where: short stacking energy: -89.675 Base-Backbone interact. energy: -1.814 local terms energy: -109.422377 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -9.783 tors. eta vs tors. theta energy: -21.481 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -331.387063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.387063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.566939 (E_RNA) where: Base-Base interactions energy: -227.307 where: short stacking energy: -94.554 Base-Backbone interact. energy: -1.789 local terms energy: -102.470230 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -14.559 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -22.083 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -284.442746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.442746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.706174 (E_RNA) where: Base-Base interactions energy: -193.423 where: short stacking energy: -88.206 Base-Backbone interact. energy: -0.653 local terms energy: -90.629765 where: bonds (distance) C4'-P energy: -17.238 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -12.900 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -18.309 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -476.836190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.836190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.144107 (E_RNA) where: Base-Base interactions energy: -319.095 where: short stacking energy: -129.581 Base-Backbone interact. energy: -0.133 local terms energy: -157.916450 where: bonds (distance) C4'-P energy: -30.981 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -28.876 tors. eta vs tors. theta energy: -37.695 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -471.832900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.832900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.135591 (E_RNA) where: Base-Base interactions energy: -318.595 where: short stacking energy: -144.412 Base-Backbone interact. energy: -0.019 local terms energy: -153.520755 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -40.707 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: 6 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -445.047955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.047955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.479922 (E_RNA) where: Base-Base interactions energy: -297.590 where: short stacking energy: -135.212 Base-Backbone interact. energy: -0.247 local terms energy: -147.642936 where: bonds (distance) C4'-P energy: -31.001 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -40.762 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -434.422567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.422567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.744746 (E_RNA) where: Base-Base interactions energy: -291.469 where: short stacking energy: -132.370 Base-Backbone interact. energy: -0.103 local terms energy: -143.172985 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -34.982 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -38.713 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -424.318778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.318778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.493661 (E_RNA) where: Base-Base interactions energy: -281.393 where: short stacking energy: -127.129 Base-Backbone interact. energy: -0.092 local terms energy: -143.008974 where: bonds (distance) C4'-P energy: -31.214 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -34.732 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -379.341032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.341032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.602694 (E_RNA) where: Base-Base interactions energy: -250.380 where: short stacking energy: -110.326 Base-Backbone interact. energy: -1.235 local terms energy: -127.987695 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -27.903 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: 4 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -385.051182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.051182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.219278 (E_RNA) where: Base-Base interactions energy: -246.595 where: short stacking energy: -112.137 Base-Backbone interact. energy: -0.432 local terms energy: -138.192443 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -33.521 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -334.683738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.683738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.177271 (E_RNA) where: Base-Base interactions energy: -218.486 where: short stacking energy: -95.027 Base-Backbone interact. energy: 1.112 local terms energy: -117.803939 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -26.864 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -304.752160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.752160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.880067 (E_RNA) where: Base-Base interactions energy: -196.181 where: short stacking energy: -84.806 Base-Backbone interact. energy: 0.729 local terms energy: -109.428471 where: bonds (distance) C4'-P energy: -17.343 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: -23.072 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -281.327320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.327320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.487697 (E_RNA) where: Base-Base interactions energy: -157.957 where: short stacking energy: -71.711 Base-Backbone interact. energy: -0.339 local terms energy: -123.192024 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -13.696 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -500.362754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.362754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.074653 (E_RNA) where: Base-Base interactions energy: -342.275 where: short stacking energy: -146.818 Base-Backbone interact. energy: -0.052 local terms energy: -158.747444 where: bonds (distance) C4'-P energy: -30.111 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -35.136 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -42.428 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -468.144816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.144816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.367957 (E_RNA) where: Base-Base interactions energy: -314.221 where: short stacking energy: -130.669 Base-Backbone interact. energy: 0.532 local terms energy: -154.679438 where: bonds (distance) C4'-P energy: -32.896 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -34.023 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -469.469815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.469815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.543389 (E_RNA) where: Base-Base interactions energy: -308.828 where: short stacking energy: -141.493 Base-Backbone interact. energy: -1.377 local terms energy: -159.337814 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -32.819 flat angles C4'-P-C4' energy: -36.609 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -43.656 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -445.744315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.744315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.467448 (E_RNA) where: Base-Base interactions energy: -287.887 where: short stacking energy: -130.421 Base-Backbone interact. energy: -0.264 local terms energy: -158.316104 where: bonds (distance) C4'-P energy: -32.273 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -42.956 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -435.841458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.841458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.860037 (E_RNA) where: Base-Base interactions energy: -294.880 where: short stacking energy: -128.363 Base-Backbone interact. energy: -0.210 local terms energy: -141.770545 where: bonds (distance) C4'-P energy: -30.678 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -39.324 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -396.910150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.910150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.211403 (E_RNA) where: Base-Base interactions energy: -273.419 where: short stacking energy: -107.019 Base-Backbone interact. energy: -1.312 local terms energy: -122.480330 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -25.623 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -369.171666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.171666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.249392 (E_RNA) where: Base-Base interactions energy: -236.051 where: short stacking energy: -121.480 Base-Backbone interact. energy: -0.138 local terms energy: -133.060426 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -36.592 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: 7 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -355.517603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.517603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.641673 (E_RNA) where: Base-Base interactions energy: -243.631 where: short stacking energy: -100.043 Base-Backbone interact. energy: -1.237 local terms energy: -110.773455 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -17.509 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -298.983397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.983397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.213464 (E_RNA) where: Base-Base interactions energy: -184.682 where: short stacking energy: -85.003 Base-Backbone interact. energy: -0.248 local terms energy: -114.283989 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -16.824 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -273.027208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.027208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.124416 (E_RNA) where: Base-Base interactions energy: -162.437 where: short stacking energy: -69.681 Base-Backbone interact. energy: -0.077 local terms energy: -110.610546 where: bonds (distance) C4'-P energy: -28.911 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -6.657 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -480.883463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.883463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.249907 (E_RNA) where: Base-Base interactions energy: -326.930 where: short stacking energy: -127.035 Base-Backbone interact. energy: -0.133 local terms energy: -154.187084 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -34.070 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -34.988 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: 5 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -493.353228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.353228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.458683 (E_RNA) where: Base-Base interactions energy: -340.445 where: short stacking energy: -139.450 Base-Backbone interact. energy: -0.131 local terms energy: -152.882714 where: bonds (distance) C4'-P energy: -29.943 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -43.282 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: 6 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -464.520013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.520013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.581986 (E_RNA) where: Base-Base interactions energy: -324.150 where: short stacking energy: -136.566 Base-Backbone interact. energy: 3.959 local terms energy: -144.390976 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -41.609 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: 3 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -449.826741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.826741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.237651 (E_RNA) where: Base-Base interactions energy: -303.562 where: short stacking energy: -130.298 Base-Backbone interact. energy: -0.633 local terms energy: -146.042703 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -34.642 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -37.961 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -428.625755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.625755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.688817 (E_RNA) where: Base-Base interactions energy: -284.273 where: short stacking energy: -125.006 Base-Backbone interact. energy: -0.775 local terms energy: -143.640913 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -35.703 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -33.074 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -366.655620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.655620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.720308 (E_RNA) where: Base-Base interactions energy: -233.961 where: short stacking energy: -112.907 Base-Backbone interact. energy: -0.369 local terms energy: -132.390279 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -32.285 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: 4 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -356.239832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.239832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.267311 (E_RNA) where: Base-Base interactions energy: -239.169 where: short stacking energy: -116.930 Base-Backbone interact. energy: -0.201 local terms energy: -116.896963 where: bonds (distance) C4'-P energy: -14.203 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -23.612 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: 9 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -319.120458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.120458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.310305 (E_RNA) where: Base-Base interactions energy: -196.831 where: short stacking energy: -87.479 Base-Backbone interact. energy: -0.199 local terms energy: -122.280162 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -32.988 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -20.044 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: 379 Temperature: 1.300000 Total energy: -349.725821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.725821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.782384 (E_RNA) where: Base-Base interactions energy: -228.731 where: short stacking energy: -105.857 Base-Backbone interact. energy: -0.389 local terms energy: -120.662554 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -26.636 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -291.203809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.203809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.308956 (E_RNA) where: Base-Base interactions energy: -180.685 where: short stacking energy: -80.591 Base-Backbone interact. energy: -0.422 local terms energy: -110.201781 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -15.128 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -14.678 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: 2 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -496.565011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.565011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.911193 (E_RNA) where: Base-Base interactions energy: -341.989 where: short stacking energy: -143.111 Base-Backbone interact. energy: -0.368 local terms energy: -154.554144 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -34.786 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -38.857 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: 5 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -493.791400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.791400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.987842 (E_RNA) where: Base-Base interactions energy: -340.572 where: short stacking energy: -137.462 Base-Backbone interact. energy: -0.150 local terms energy: -153.265515 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -37.343 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -43.261 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -453.744349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.744349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.134583 (E_RNA) where: Base-Base interactions energy: -315.006 where: short stacking energy: -125.645 Base-Backbone interact. energy: -1.184 local terms energy: -137.945098 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -36.902 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -459.272271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.272271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.679407 (E_RNA) where: Base-Base interactions energy: -303.960 where: short stacking energy: -140.999 Base-Backbone interact. energy: -0.706 local terms energy: -155.013600 where: bonds (distance) C4'-P energy: -31.519 bonds (distance) P-C4' energy: -31.001 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -43.280 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -429.644497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.644497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.669774 (E_RNA) where: Base-Base interactions energy: -297.539 where: short stacking energy: -133.863 Base-Backbone interact. energy: 0.335 local terms energy: -132.466758 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -21.170 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -37.069 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: 1 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -381.216146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.216146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.266483 (E_RNA) where: Base-Base interactions energy: -249.909 where: short stacking energy: -118.775 Base-Backbone interact. energy: -0.974 local terms energy: -130.383506 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -35.992 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: 4 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -352.238731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.238731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.238731 (E_RNA) where: Base-Base interactions energy: -233.313 where: short stacking energy: -113.936 Base-Backbone interact. energy: 0.153 local terms energy: -119.078740 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -17.293 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -31.794 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: 9 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -309.284471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.284471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.623129 (E_RNA) where: Base-Base interactions energy: -190.184 where: short stacking energy: -78.469 Base-Backbone interact. energy: -0.288 local terms energy: -119.150803 where: bonds (distance) C4'-P energy: -32.195 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -14.508 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: 8 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -305.520614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.520614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.665429 (E_RNA) where: Base-Base interactions energy: -193.864 where: short stacking energy: -77.986 Base-Backbone interact. energy: 0.698 local terms energy: -112.499905 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -14.729 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -15.942 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -330.929756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.929756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.185891 (E_RNA) where: Base-Base interactions energy: -216.112 where: short stacking energy: -91.756 Base-Backbone interact. energy: -0.396 local terms energy: -114.677787 where: bonds (distance) C4'-P energy: -30.805 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -36.266 flat angles P-C4'-P energy: -5.669 tors. eta vs tors. theta energy: -22.983 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: 2 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -488.498842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.498842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.861318 (E_RNA) where: Base-Base interactions energy: -325.956 where: short stacking energy: -146.939 Base-Backbone interact. energy: -0.511 local terms energy: -162.394528 where: bonds (distance) C4'-P energy: -31.140 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -49.163 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -487.809389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.809389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.226881 (E_RNA) where: Base-Base interactions energy: -321.887 where: short stacking energy: -140.023 Base-Backbone interact. energy: -0.134 local terms energy: -166.206081 where: bonds (distance) C4'-P energy: -32.047 bonds (distance) P-C4' energy: -33.064 flat angles C4'-P-C4' energy: -35.715 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -40.624 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -472.716905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.716905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.274862 (E_RNA) where: Base-Base interactions energy: -316.734 where: short stacking energy: -139.078 Base-Backbone interact. energy: 0.216 local terms energy: -156.756464 where: bonds (distance) C4'-P energy: -31.879 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -37.353 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: 4, replica: 6 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -467.401823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.401823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.538426 (E_RNA) where: Base-Base interactions energy: -315.232 where: short stacking energy: -122.591 Base-Backbone interact. energy: -0.192 local terms energy: -152.113519 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -34.713 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -41.376 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: 10 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -436.137674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.137674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.901301 (E_RNA) where: Base-Base interactions energy: -293.841 where: short stacking energy: -131.983 Base-Backbone interact. energy: -0.838 local terms energy: -142.222663 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -39.353 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -388.547373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.547373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.061089 (E_RNA) where: Base-Base interactions energy: -249.640 where: short stacking energy: -114.837 Base-Backbone interact. energy: -1.366 local terms energy: -138.054741 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -33.714 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -39.093 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: 1 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -374.804534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.804534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.549635 (E_RNA) where: Base-Base interactions energy: -238.628 where: short stacking energy: -112.670 Base-Backbone interact. energy: -0.213 local terms energy: -136.708322 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -31.420 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -308.491092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.491092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.581228 (E_RNA) where: Base-Base interactions energy: -183.229 where: short stacking energy: -93.978 Base-Backbone interact. energy: -0.262 local terms energy: -125.090203 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -22.080 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: 8 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -316.687748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.687748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.154174 (E_RNA) where: Base-Base interactions energy: -206.950 where: short stacking energy: -83.951 Base-Backbone interact. energy: -0.590 local terms energy: -109.615025 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -25.602 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -18.963 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -319.401516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.401516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.745885 (E_RNA) where: Base-Base interactions energy: -200.512 where: short stacking energy: -94.999 Base-Backbone interact. energy: 2.507 local terms energy: -121.740756 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -18.681 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -499.452171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.452171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.009933 (E_RNA) where: Base-Base interactions energy: -340.270 where: short stacking energy: -143.518 Base-Backbone interact. energy: -0.237 local terms energy: -159.502566 where: bonds (distance) C4'-P energy: -32.560 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -35.844 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -39.989 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: 2, replica: 2 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -475.236083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.236083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.528297 (E_RNA) where: Base-Base interactions energy: -321.670 where: short stacking energy: -131.952 Base-Backbone interact. energy: -1.129 local terms energy: -152.729355 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -39.352 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: 6 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -455.311545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.311545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.626236 (E_RNA) where: Base-Base interactions energy: -309.140 where: short stacking energy: -127.034 Base-Backbone interact. energy: -0.474 local terms energy: -146.012102 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -39.632 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -452.638375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.638375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.908574 (E_RNA) where: Base-Base interactions energy: -297.833 where: short stacking energy: -137.660 Base-Backbone interact. energy: -0.091 local terms energy: -154.984731 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -33.179 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -44.782 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -418.199651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.199651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.021107 (E_RNA) where: Base-Base interactions energy: -280.017 where: short stacking energy: -115.466 Base-Backbone interact. energy: -2.329 local terms energy: -136.674487 where: bonds (distance) C4'-P energy: -30.519 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -31.234 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -376.825906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.825906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.991807 (E_RNA) where: Base-Base interactions energy: -244.104 where: short stacking energy: -111.463 Base-Backbone interact. energy: 0.046 local terms energy: -132.933636 where: bonds (distance) C4'-P energy: -32.329 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -31.086 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -399.893112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.893112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.217750 (E_RNA) where: Base-Base interactions energy: -262.720 where: short stacking energy: -111.534 Base-Backbone interact. energy: -0.031 local terms energy: -137.465876 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -35.881 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: 382 Temperature: 1.250000 Total energy: -312.299903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.299903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.429841 (E_RNA) where: Base-Base interactions energy: -195.506 where: short stacking energy: -88.668 Base-Backbone interact. energy: 0.896 local terms energy: -117.819209 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -16.523 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -350.737011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.737011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.815932 (E_RNA) where: Base-Base interactions energy: -225.856 where: short stacking energy: -106.907 Base-Backbone interact. energy: 0.764 local terms energy: -125.723972 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -24.832 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -284.391411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.391411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.443975 (E_RNA) where: Base-Base interactions energy: -184.319 where: short stacking energy: -82.020 Base-Backbone interact. energy: 1.205 local terms energy: -101.330351 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -19.155 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -21.048 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: 1, replica: 5 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -492.945337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.945337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.475673 (E_RNA) where: Base-Base interactions energy: -334.666 where: short stacking energy: -131.782 Base-Backbone interact. energy: 1.622 local terms energy: -160.431691 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -39.522 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -494.298982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.298982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.592367 (E_RNA) where: Base-Base interactions energy: -353.990 where: short stacking energy: -134.599 Base-Backbone interact. energy: -0.143 local terms energy: -140.459310 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -39.972 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -471.088656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.088656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.137384 (E_RNA) where: Base-Base interactions energy: -312.511 where: short stacking energy: -141.360 Base-Backbone interact. energy: -0.087 local terms energy: -158.538670 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -33.199 flat angles C4'-P-C4' energy: -36.816 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -39.797 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -458.924029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.924029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.613693 (E_RNA) where: Base-Base interactions energy: -303.496 where: short stacking energy: -135.057 Base-Backbone interact. energy: -0.733 local terms energy: -155.385110 where: bonds (distance) C4'-P energy: -36.139 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -34.608 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -440.761468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.761468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.244530 (E_RNA) where: Base-Base interactions energy: -298.426 where: short stacking energy: -125.010 Base-Backbone interact. energy: -0.172 local terms energy: -142.646012 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -36.260 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -403.875859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.875859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.366765 (E_RNA) where: Base-Base interactions energy: -269.958 where: short stacking energy: -120.555 Base-Backbone interact. energy: -0.066 local terms energy: -134.342756 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -31.950 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -354.766356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.766356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.946122 (E_RNA) where: Base-Base interactions energy: -239.216 where: short stacking energy: -115.163 Base-Backbone interact. energy: -0.827 local terms energy: -114.903078 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -24.568 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -29.496 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -327.054826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.054826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.477360 (E_RNA) where: Base-Base interactions energy: -209.676 where: short stacking energy: -96.152 Base-Backbone interact. energy: -0.381 local terms energy: -117.420018 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -16.884 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -336.865680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.865680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.230639 (E_RNA) where: Base-Base interactions energy: -218.729 where: short stacking energy: -93.934 Base-Backbone interact. energy: -0.213 local terms energy: -118.288481 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -30.372 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -306.817227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.817227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.106713 (E_RNA) where: Base-Base interactions energy: -201.399 where: short stacking energy: -85.402 Base-Backbone interact. energy: -0.102 local terms energy: -105.605769 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -20.212 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -501.826870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.826870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.067868 (E_RNA) where: Base-Base interactions energy: -345.098 where: short stacking energy: -133.415 Base-Backbone interact. energy: -0.444 local terms energy: -156.526554 where: bonds (distance) C4'-P energy: -32.760 bonds (distance) P-C4' energy: -34.606 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -38.743 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: 2 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -494.509397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.509397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.767139 (E_RNA) where: Base-Base interactions energy: -333.203 where: short stacking energy: -148.482 Base-Backbone interact. energy: -0.087 local terms energy: -161.477316 where: bonds (distance) C4'-P energy: -30.831 bonds (distance) P-C4' energy: -31.649 flat angles C4'-P-C4' energy: -34.689 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -43.432 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -472.473611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.473611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.718660 (E_RNA) where: Base-Base interactions energy: -330.132 where: short stacking energy: -142.466 Base-Backbone interact. energy: -0.190 local terms energy: -142.396652 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -40.662 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -455.957438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.957438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.611909 (E_RNA) where: Base-Base interactions energy: -304.650 where: short stacking energy: -137.825 Base-Backbone interact. energy: -0.128 local terms energy: -151.834508 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -41.654 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -447.134447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.134447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.110582 (E_RNA) where: Base-Base interactions energy: -303.081 where: short stacking energy: -126.101 Base-Backbone interact. energy: -0.479 local terms energy: -144.550554 where: bonds (distance) C4'-P energy: -31.191 bonds (distance) P-C4' energy: -32.980 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -34.342 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -394.289272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.289272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.391224 (E_RNA) where: Base-Base interactions energy: -261.107 where: short stacking energy: -123.843 Base-Backbone interact. energy: -1.504 local terms energy: -131.780340 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -33.435 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: 4 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -338.592698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.592698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.845053 (E_RNA) where: Base-Base interactions energy: -205.676 where: short stacking energy: -87.225 Base-Backbone interact. energy: -0.374 local terms energy: -132.794085 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -25.253 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -323.476990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.476990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.816778 (E_RNA) where: Base-Base interactions energy: -210.840 where: short stacking energy: -90.501 Base-Backbone interact. energy: -0.791 local terms energy: -112.185001 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -22.646 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -19.720 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -308.426749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.426749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.510669 (E_RNA) where: Base-Base interactions energy: -195.708 where: short stacking energy: -81.896 Base-Backbone interact. energy: 0.269 local terms energy: -113.072218 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -15.337 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -293.435906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.435906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.061943 (E_RNA) where: Base-Base interactions energy: -184.375 where: short stacking energy: -83.700 Base-Backbone interact. energy: -0.260 local terms energy: -109.426804 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -18.171 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -489.925568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.925568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.201694 (E_RNA) where: Base-Base interactions energy: -338.144 where: short stacking energy: -140.125 Base-Backbone interact. energy: -1.595 local terms energy: -150.462333 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -41.346 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -462.826114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.826114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.264211 (E_RNA) where: Base-Base interactions energy: -314.009 where: short stacking energy: -138.903 Base-Backbone interact. energy: 0.251 local terms energy: -149.505901 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -43.751 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -496.791538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.791538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.605481 (E_RNA) where: Base-Base interactions energy: -337.663 where: short stacking energy: -141.934 Base-Backbone interact. energy: -0.765 local terms energy: -159.177871 where: bonds (distance) C4'-P energy: -32.195 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -35.457 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -47.695 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -473.479235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.479235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.712541 (E_RNA) where: Base-Base interactions energy: -337.035 where: short stacking energy: -142.378 Base-Backbone interact. energy: -0.058 local terms energy: -136.618967 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -40.784 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: 6 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -446.599461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.599461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.988890 (E_RNA) where: Base-Base interactions energy: -311.967 where: short stacking energy: -133.238 Base-Backbone interact. energy: 0.701 local terms energy: -135.723234 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -38.385 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -367.289035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.289035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.607629 (E_RNA) where: Base-Base interactions energy: -227.494 where: short stacking energy: -104.191 Base-Backbone interact. energy: -0.249 local terms energy: -139.864575 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -37.204 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -26.603 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: 1 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -382.871181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.871181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.926893 (E_RNA) where: Base-Base interactions energy: -260.175 where: short stacking energy: -112.498 Base-Backbone interact. energy: -0.353 local terms energy: -122.398404 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -19.415 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -32.125 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: 8 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -327.187330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.187330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.773564 (E_RNA) where: Base-Base interactions energy: -209.082 where: short stacking energy: -104.669 Base-Backbone interact. energy: -0.370 local terms energy: -118.321322 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -25.951 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -311.029973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.029973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.306124 (E_RNA) where: Base-Base interactions energy: -199.044 where: short stacking energy: -75.040 Base-Backbone interact. energy: -1.572 local terms energy: -110.690024 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -17.494 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -288.821211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.821211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.960953 (E_RNA) where: Base-Base interactions energy: -187.612 where: short stacking energy: -88.452 Base-Backbone interact. energy: -1.012 local terms energy: -100.336703 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -7.179 tors. eta vs tors. theta energy: -14.050 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: 1, replica: 3 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -466.845388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.845388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.104582 (E_RNA) where: Base-Base interactions energy: -316.378 where: short stacking energy: -136.259 Base-Backbone interact. energy: -0.407 local terms energy: -150.319450 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -40.656 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: 5 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -472.640830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.640830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.861489 (E_RNA) where: Base-Base interactions energy: -311.589 where: short stacking energy: -137.440 Base-Backbone interact. energy: -0.462 local terms energy: -160.809930 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -41.870 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: 2 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -479.574148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.574148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.760879 (E_RNA) where: Base-Base interactions energy: -316.519 where: short stacking energy: -143.349 Base-Backbone interact. energy: -0.063 local terms energy: -163.178558 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -33.079 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -457.659489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.659489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.976159 (E_RNA) where: Base-Base interactions energy: -308.115 where: short stacking energy: -136.465 Base-Backbone interact. energy: -0.116 local terms energy: -149.745442 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -39.446 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: 6 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -449.558933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.558933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.917873 (E_RNA) where: Base-Base interactions energy: -306.418 where: short stacking energy: -136.392 Base-Backbone interact. energy: 0.139 local terms energy: -143.639028 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -32.047 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -36.901 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: 4 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -358.480752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.480752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.810701 (E_RNA) where: Base-Base interactions energy: -224.051 where: short stacking energy: -107.716 Base-Backbone interact. energy: -0.105 local terms energy: -134.654574 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -30.314 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -356.913139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.913139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.124552 (E_RNA) where: Base-Base interactions energy: -240.638 where: short stacking energy: -101.174 Base-Backbone interact. energy: 0.955 local terms energy: -117.441374 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -31.827 flat angles C4'-P-C4' energy: -23.775 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -26.316 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: 8 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -334.941972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.941972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.979772 (E_RNA) where: Base-Base interactions energy: -213.172 where: short stacking energy: -87.362 Base-Backbone interact. energy: -1.032 local terms energy: -120.775101 where: bonds (distance) C4'-P energy: -31.506 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -20.993 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -301.094518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.094518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.580114 (E_RNA) where: Base-Base interactions energy: -196.387 where: short stacking energy: -85.688 Base-Backbone interact. energy: -0.252 local terms energy: -104.941281 where: bonds (distance) C4'-P energy: -32.119 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -18.221 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -18.068 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -297.869881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.869881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.026921 (E_RNA) where: Base-Base interactions energy: -189.145 where: short stacking energy: -89.268 Base-Backbone interact. energy: 0.204 local terms energy: -109.086348 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -22.256 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -17.924 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: 387 Temperature: 0.900000 Total energy: -461.953070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.953070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.698492 (E_RNA) where: Base-Base interactions energy: -314.168 where: short stacking energy: -123.865 Base-Backbone interact. energy: -0.863 local terms energy: -147.667401 where: bonds (distance) C4'-P energy: -30.378 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -37.376 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -468.384474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.384474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.601610 (E_RNA) where: Base-Base interactions energy: -307.936 where: short stacking energy: -141.981 Base-Backbone interact. energy: -0.641 local terms energy: -160.024437 where: bonds (distance) C4'-P energy: -30.855 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -50.525 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: 5 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -459.659627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.659627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.958453 (E_RNA) where: Base-Base interactions energy: -306.150 where: short stacking energy: -140.952 Base-Backbone interact. energy: -1.013 local terms energy: -152.795454 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -36.469 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -38.779 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -443.343419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.343419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.432876 (E_RNA) where: Base-Base interactions energy: -298.439 where: short stacking energy: -125.594 Base-Backbone interact. energy: -0.470 local terms energy: -144.524138 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -39.307 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: 10 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -428.436809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.436809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.711618 (E_RNA) where: Base-Base interactions energy: -291.884 where: short stacking energy: -133.429 Base-Backbone interact. energy: 0.682 local terms energy: -137.510003 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -35.565 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: 4 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -362.280531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.280531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.601586 (E_RNA) where: Base-Base interactions energy: -234.306 where: short stacking energy: -101.815 Base-Backbone interact. energy: -0.184 local terms energy: -128.111508 where: bonds (distance) C4'-P energy: -30.384 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -24.882 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -29.019 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -377.409138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.409138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.651108 (E_RNA) where: Base-Base interactions energy: -237.934 where: short stacking energy: -108.714 Base-Backbone interact. energy: -1.376 local terms energy: -138.341096 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -33.432 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -340.177365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.177365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.291932 (E_RNA) where: Base-Base interactions energy: -232.477 where: short stacking energy: -100.058 Base-Backbone interact. energy: -0.235 local terms energy: -107.580148 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -10.624 tors. eta vs tors. theta energy: -24.932 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: 8 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -330.517640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.517640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.602034 (E_RNA) where: Base-Base interactions energy: -223.844 where: short stacking energy: -101.834 Base-Backbone interact. energy: -0.973 local terms energy: -105.785392 where: bonds (distance) C4'-P energy: -14.105 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -22.726 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -297.148459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.148459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.299158 (E_RNA) where: Base-Base interactions energy: -181.628 where: short stacking energy: -77.304 Base-Backbone interact. energy: -0.580 local terms energy: -115.091292 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -12.892 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: 2 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -488.139442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.139442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.707764 (E_RNA) where: Base-Base interactions energy: -328.034 where: short stacking energy: -141.904 Base-Backbone interact. energy: -0.558 local terms energy: -160.116327 where: bonds (distance) C4'-P energy: -30.016 bonds (distance) P-C4' energy: -30.927 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -44.179 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: 2, replica: 3 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -456.603727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.603727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.624059 (E_RNA) where: Base-Base interactions energy: -309.315 where: short stacking energy: -131.516 Base-Backbone interact. energy: 1.256 local terms energy: -148.564859 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -32.486 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -39.185 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: 388 Temperature: 1.000000 Total energy: -446.973189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.973189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.842553 (E_RNA) where: Base-Base interactions energy: -301.330 where: short stacking energy: -143.300 Base-Backbone interact. energy: -0.611 local terms energy: -145.901262 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -33.228 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -42.388 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -442.441714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.441714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.968884 (E_RNA) where: Base-Base interactions energy: -289.987 where: short stacking energy: -126.383 Base-Backbone interact. energy: -0.674 local terms energy: -152.308045 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -40.597 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: 5, replica: 10 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -444.069281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.069281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.193114 (E_RNA) where: Base-Base interactions energy: -299.894 where: short stacking energy: -127.363 Base-Backbone interact. energy: -0.973 local terms energy: -143.325657 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -40.957 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -375.431149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.431149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.682739 (E_RNA) where: Base-Base interactions energy: -246.466 where: short stacking energy: -119.246 Base-Backbone interact. energy: 0.138 local terms energy: -129.354920 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -34.397 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: 7 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -364.431671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.431671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.593988 (E_RNA) where: Base-Base interactions energy: -235.873 where: short stacking energy: -103.135 Base-Backbone interact. energy: 0.530 local terms energy: -129.250810 where: bonds (distance) C4'-P energy: -32.098 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -32.176 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -349.312468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.312468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.318949 (E_RNA) where: Base-Base interactions energy: -221.218 where: short stacking energy: -102.683 Base-Backbone interact. energy: -0.507 local terms energy: -127.594031 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -21.810 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -27.691 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: 9, replica: 8 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -337.813045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.813045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.907745 (E_RNA) where: Base-Base interactions energy: -236.838 where: short stacking energy: -108.336 Base-Backbone interact. energy: 0.346 local terms energy: -101.415992 where: bonds (distance) C4'-P energy: -17.113 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -2.238 tors. eta vs tors. theta energy: -27.212 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: 9 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -297.686811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.686811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.764248 (E_RNA) where: Base-Base interactions energy: -196.842 where: short stacking energy: -84.873 Base-Backbone interact. energy: -0.246 local terms energy: -100.675941 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -18.534 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -17.086 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: 2 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -492.109382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.109382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.133959 (E_RNA) where: Base-Base interactions energy: -337.339 where: short stacking energy: -139.306 Base-Backbone interact. energy: -0.706 local terms energy: -154.089113 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -42.057 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: 389 Temperature: 0.950000 Total energy: -467.082552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.082552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.906653 (E_RNA) where: Base-Base interactions energy: -308.202 where: short stacking energy: -143.150 Base-Backbone interact. energy: -0.254 local terms energy: -159.450279 where: bonds (distance) C4'-P energy: -30.502 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -38.178 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -43.257 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -459.503183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.503183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.854715 (E_RNA) where: Base-Base interactions energy: -312.695 where: short stacking energy: -131.572 Base-Backbone interact. energy: -0.732 local terms energy: -146.426956 where: bonds (distance) C4'-P energy: -33.641 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -33.343 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: 4, replica: 10 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -451.404199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.404199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.621087 (E_RNA) where: Base-Base interactions energy: -296.298 where: short stacking energy: -141.460 Base-Backbone interact. energy: -0.262 local terms energy: -156.060917 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -42.470 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -437.389742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.389742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.641130 (E_RNA) where: Base-Base interactions energy: -288.676 where: short stacking energy: -127.503 Base-Backbone interact. energy: -0.207 local terms energy: -148.757999 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -34.620 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -35.566 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: 6, replica: 4 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -353.836521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.836521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.125486 (E_RNA) where: Base-Base interactions energy: -234.456 where: short stacking energy: -116.287 Base-Backbone interact. energy: -0.216 local terms energy: -119.453466 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -20.951 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: -26.320 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -373.940411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.940411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.941224 (E_RNA) where: Base-Base interactions energy: -247.398 where: short stacking energy: -106.143 Base-Backbone interact. energy: -0.986 local terms energy: -125.557765 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -32.601 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: 8 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -349.214756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.214756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.935140 (E_RNA) where: Base-Base interactions energy: -223.499 where: short stacking energy: -103.240 Base-Backbone interact. energy: -0.310 local terms energy: -126.126088 where: bonds (distance) C4'-P energy: -30.849 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -25.625 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -319.582378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.582378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.943112 (E_RNA) where: Base-Base interactions energy: -208.232 where: short stacking energy: -88.212 Base-Backbone interact. energy: -0.114 local terms energy: -111.596927 where: bonds (distance) C4'-P energy: -16.799 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -18.900 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: 9 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -294.858469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.858469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.896214 (E_RNA) where: Base-Base interactions energy: -189.137 where: short stacking energy: -82.462 Base-Backbone interact. energy: 0.647 local terms energy: -106.405747 where: bonds (distance) C4'-P energy: -31.070 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -20.793 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -18.837 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -496.945925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.945925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.325214 (E_RNA) where: Base-Base interactions energy: -343.255 where: short stacking energy: -144.385 Base-Backbone interact. energy: -0.060 local terms energy: -154.009594 where: bonds (distance) C4'-P energy: -30.794 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -41.797 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: 3 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -468.086059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.086059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.201831 (E_RNA) where: Base-Base interactions energy: -317.950 where: short stacking energy: -145.261 Base-Backbone interact. energy: -0.101 local terms energy: -150.151351 where: bonds (distance) C4'-P energy: -32.743 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -43.834 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -458.213181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.213181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.365328 (E_RNA) where: Base-Base interactions energy: -317.592 where: short stacking energy: -141.995 Base-Backbone interact. energy: -0.162 local terms energy: -140.611178 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -42.002 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -450.312426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.312426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.790344 (E_RNA) where: Base-Base interactions energy: -309.977 where: short stacking energy: -121.148 Base-Backbone interact. energy: -0.516 local terms energy: -140.297486 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -38.439 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: 5, replica: 4 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -334.777778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.777778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.840027 (E_RNA) where: Base-Base interactions energy: -201.281 where: short stacking energy: -96.084 Base-Backbone interact. energy: -0.979 local terms energy: -132.580715 where: bonds (distance) C4'-P energy: -30.095 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -26.454 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -426.775298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.775298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.954949 (E_RNA) where: Base-Base interactions energy: -285.850 where: short stacking energy: -125.252 Base-Backbone interact. energy: 1.058 local terms energy: -142.162134 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -32.957 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -359.703764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.703764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.912131 (E_RNA) where: Base-Base interactions energy: -235.206 where: short stacking energy: -108.223 Base-Backbone interact. energy: 0.285 local terms energy: -124.990714 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -25.215 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -340.066369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.066369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.185416 (E_RNA) where: Base-Base interactions energy: -221.419 where: short stacking energy: -98.182 Base-Backbone interact. energy: 1.174 local terms energy: -119.940958 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -24.883 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: 9 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -300.579622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.579622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.115445 (E_RNA) where: Base-Base interactions energy: -179.550 where: short stacking energy: -78.730 Base-Backbone interact. energy: -0.253 local terms energy: -121.312419 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -31.994 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -16.489 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -292.976382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.976382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.261351 (E_RNA) where: Base-Base interactions energy: -190.994 where: short stacking energy: -81.897 Base-Backbone interact. energy: -0.864 local terms energy: -101.403183 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -24.020 flat angles P-C4'-P energy: -10.012 tors. eta vs tors. theta energy: -14.712 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -497.899376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.899376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.404379 (E_RNA) where: Base-Base interactions energy: -325.340 where: short stacking energy: -146.581 Base-Backbone interact. energy: -0.316 local terms energy: -172.748542 where: bonds (distance) C4'-P energy: -31.584 bonds (distance) P-C4' energy: -34.447 flat angles C4'-P-C4' energy: -34.971 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -48.058 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: 2, replica: 10 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -472.525702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.525702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.018656 (E_RNA) where: Base-Base interactions energy: -321.914 where: short stacking energy: -144.862 Base-Backbone interact. energy: -0.148 local terms energy: -150.956478 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -32.097 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -38.412 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -459.530072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.530072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.778860 (E_RNA) where: Base-Base interactions energy: -305.503 where: short stacking energy: -128.656 Base-Backbone interact. energy: -0.533 local terms energy: -153.742895 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -34.335 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -39.000 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: 5 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -453.631810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.631810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.664782 (E_RNA) where: Base-Base interactions energy: -306.744 where: short stacking energy: -141.022 Base-Backbone interact. energy: -0.612 local terms energy: -146.308302 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -44.010 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: 4 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -364.523912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.523912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.773582 (E_RNA) where: Base-Base interactions energy: -237.288 where: short stacking energy: -112.042 Base-Backbone interact. energy: 1.568 local terms energy: -129.054017 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -34.016 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -29.417 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -411.973511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.973511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.397740 (E_RNA) where: Base-Base interactions energy: -280.646 where: short stacking energy: -115.216 Base-Backbone interact. energy: 0.345 local terms energy: -132.096428 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -35.709 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -388.689030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.689030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.799187 (E_RNA) where: Base-Base interactions energy: -258.329 where: short stacking energy: -122.384 Base-Backbone interact. energy: 2.103 local terms energy: -132.572827 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -26.448 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: 391 Temperature: 1.250000 Total energy: -320.395980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.395980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.758920 (E_RNA) where: Base-Base interactions energy: -204.957 where: short stacking energy: -91.174 Base-Backbone interact. energy: -0.089 local terms energy: -115.713280 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -32.067 flat angles C4'-P-C4' energy: -22.654 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -21.935 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -303.921606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.921606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.083094 (E_RNA) where: Base-Base interactions energy: -183.250 where: short stacking energy: -86.564 Base-Backbone interact. energy: -0.318 local terms energy: -120.514236 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -27.340 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -315.563197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.563197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.614743 (E_RNA) where: Base-Base interactions energy: -193.323 where: short stacking energy: -83.327 Base-Backbone interact. energy: -0.700 local terms energy: -121.591002 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -20.795 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: 1, replica: 10 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -472.988784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.988784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.193822 (E_RNA) where: Base-Base interactions energy: -328.264 where: short stacking energy: -139.245 Base-Backbone interact. energy: 0.479 local terms energy: -145.408300 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -44.004 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: 2 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -482.279514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.279514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.301813 (E_RNA) where: Base-Base interactions energy: -319.398 where: short stacking energy: -150.014 Base-Backbone interact. energy: -0.643 local terms energy: -162.260750 where: bonds (distance) C4'-P energy: -33.111 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -47.183 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -454.235061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.235061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.883196 (E_RNA) where: Base-Base interactions energy: -307.971 where: short stacking energy: -138.740 Base-Backbone interact. energy: -0.222 local terms energy: -146.690291 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -42.314 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: 4, replica: 3 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -465.243574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.243574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.262113 (E_RNA) where: Base-Base interactions energy: -305.667 where: short stacking energy: -147.661 Base-Backbone interact. energy: -0.897 local terms energy: -158.697539 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -35.283 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -45.057 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: 6 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -418.875824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.875824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.196858 (E_RNA) where: Base-Base interactions energy: -273.411 where: short stacking energy: -122.064 Base-Backbone interact. energy: -0.086 local terms energy: -145.699616 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -34.605 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -32.731 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -345.889478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.889478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.913343 (E_RNA) where: Base-Base interactions energy: -225.306 where: short stacking energy: -120.568 Base-Backbone interact. energy: -0.702 local terms energy: -119.904762 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -33.171 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: 9 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -340.971113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.971113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.700945 (E_RNA) where: Base-Base interactions energy: -215.843 where: short stacking energy: -99.033 Base-Backbone interact. energy: -0.256 local terms energy: -125.601568 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -32.999 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -22.271 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -373.453182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.453182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.606195 (E_RNA) where: Base-Base interactions energy: -254.465 where: short stacking energy: -107.823 Base-Backbone interact. energy: -0.532 local terms energy: -118.608758 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -20.751 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -25.905 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -340.147850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.147850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.457051 (E_RNA) where: Base-Base interactions energy: -218.033 where: short stacking energy: -102.084 Base-Backbone interact. energy: -0.224 local terms energy: -122.200751 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -25.707 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: 1 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -274.484787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.484787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.867148 (E_RNA) where: Base-Base interactions energy: -171.918 where: short stacking energy: -78.820 Base-Backbone interact. energy: -1.209 local terms energy: -101.740171 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -11.784 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -469.225874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.225874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.471848 (E_RNA) where: Base-Base interactions energy: -314.699 where: short stacking energy: -136.357 Base-Backbone interact. energy: -0.020 local terms energy: -154.752587 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -36.227 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -36.607 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -465.538144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.538144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.581804 (E_RNA) where: Base-Base interactions energy: -323.394 where: short stacking energy: -138.521 Base-Backbone interact. energy: -0.168 local terms energy: -142.020767 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -38.670 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -460.714368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.714368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.755584 (E_RNA) where: Base-Base interactions energy: -310.686 where: short stacking energy: -136.481 Base-Backbone interact. energy: 1.629 local terms energy: -151.698612 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -39.606 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: 3 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -443.300754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.300754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.070286 (E_RNA) where: Base-Base interactions energy: -303.088 where: short stacking energy: -129.165 Base-Backbone interact. energy: 3.529 local terms energy: -144.511178 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -36.281 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -430.618189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.618189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.878694 (E_RNA) where: Base-Base interactions energy: -294.027 where: short stacking energy: -124.456 Base-Backbone interact. energy: -0.070 local terms energy: -136.781616 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -37.542 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -365.499059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.499059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.634771 (E_RNA) where: Base-Base interactions energy: -232.195 where: short stacking energy: -112.760 Base-Backbone interact. energy: -0.038 local terms energy: -133.401400 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -34.480 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -28.596 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: 4 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -324.071391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.071391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.431044 (E_RNA) where: Base-Base interactions energy: -202.580 where: short stacking energy: -100.362 Base-Backbone interact. energy: 0.724 local terms energy: -122.574728 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -25.912 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: 8 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -400.911403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.911403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.357599 (E_RNA) where: Base-Base interactions energy: -271.453 where: short stacking energy: -119.031 Base-Backbone interact. energy: 0.388 local terms energy: -130.293401 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -17.704 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -41.284 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -307.672579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.672579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.749744 (E_RNA) where: Base-Base interactions energy: -203.880 where: short stacking energy: -93.417 Base-Backbone interact. energy: -0.370 local terms energy: -103.499030 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -9.618 tors. eta vs tors. theta energy: -21.448 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: 1 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -293.675102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.675102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.338154 (E_RNA) where: Base-Base interactions energy: -184.761 where: short stacking energy: -89.155 Base-Backbone interact. energy: -0.221 local terms energy: -109.356155 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -6.953 tors. eta vs tors. theta energy: -17.581 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -479.234447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.234447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.370835 (E_RNA) where: Base-Base interactions energy: -324.061 where: short stacking energy: -140.788 Base-Backbone interact. energy: -0.857 local terms energy: -154.451924 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -36.353 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -35.872 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: 5 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -472.017468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.017468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.719587 (E_RNA) where: Base-Base interactions energy: -321.573 where: short stacking energy: -144.232 Base-Backbone interact. energy: -0.114 local terms energy: -151.031934 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -33.214 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -35.478 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -460.924868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.924868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.351613 (E_RNA) where: Base-Base interactions energy: -308.323 where: short stacking energy: -142.270 Base-Backbone interact. energy: -0.092 local terms energy: -152.937027 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -34.098 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -39.485 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -451.910340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.910340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.523326 (E_RNA) where: Base-Base interactions energy: -304.544 where: short stacking energy: -127.435 Base-Backbone interact. energy: 0.446 local terms energy: -148.425375 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -31.705 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -36.700 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -434.150828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.150828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.277430 (E_RNA) where: Base-Base interactions energy: -301.309 where: short stacking energy: -133.264 Base-Backbone interact. energy: -0.293 local terms energy: -132.675388 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -34.932 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: 9 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -370.947919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.947919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.624143 (E_RNA) where: Base-Base interactions energy: -234.858 where: short stacking energy: -112.350 Base-Backbone interact. energy: -0.152 local terms energy: -136.613606 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -28.215 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: 7, replica: 8 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -343.092074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.092074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.534400 (E_RNA) where: Base-Base interactions energy: -222.186 where: short stacking energy: -111.971 Base-Backbone interact. energy: -1.894 local terms energy: -119.454717 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -26.741 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: 394 Temperature: 1.250000 Total energy: -322.895018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.895018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.013758 (E_RNA) where: Base-Base interactions energy: -221.213 where: short stacking energy: -97.186 Base-Backbone interact. energy: -0.589 local terms energy: -101.211463 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -18.462 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -12.573 tors. eta vs tors. theta energy: -24.589 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: 1 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -324.003205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.003205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.148219 (E_RNA) where: Base-Base interactions energy: -210.922 where: short stacking energy: -101.776 Base-Backbone interact. energy: 2.223 local terms energy: -115.449014 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -16.381 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -24.584 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -312.525931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.525931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.640989 (E_RNA) where: Base-Base interactions energy: -205.216 where: short stacking energy: -98.151 Base-Backbone interact. energy: -1.713 local terms energy: -105.712574 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -15.662 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -24.462 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: 1, replica: 10 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -480.882995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.882995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.210066 (E_RNA) where: Base-Base interactions energy: -332.277 where: short stacking energy: -141.556 Base-Backbone interact. energy: -0.366 local terms energy: -148.566913 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -39.901 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -494.542373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.542373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.686013 (E_RNA) where: Base-Base interactions energy: -333.017 where: short stacking energy: -154.779 Base-Backbone interact. energy: -0.047 local terms energy: -161.621765 where: bonds (distance) C4'-P energy: -31.417 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -44.452 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: 2 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -452.803944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.803944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.086135 (E_RNA) where: Base-Base interactions energy: -307.785 where: short stacking energy: -136.971 Base-Backbone interact. energy: -0.108 local terms energy: -145.193170 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -39.289 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -456.342372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.342372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.705813 (E_RNA) where: Base-Base interactions energy: -309.393 where: short stacking energy: -131.830 Base-Backbone interact. energy: -2.074 local terms energy: -145.238621 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -40.705 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -433.615450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.615450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.857279 (E_RNA) where: Base-Base interactions energy: -300.266 where: short stacking energy: -131.725 Base-Backbone interact. energy: -0.032 local terms energy: -133.559108 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -32.351 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: 8 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -343.661995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.661995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.073989 (E_RNA) where: Base-Base interactions energy: -223.032 where: short stacking energy: -113.758 Base-Backbone interact. energy: -0.349 local terms energy: -120.692362 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -28.227 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: 7, replica: 9 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -349.904255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.904255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.571445 (E_RNA) where: Base-Base interactions energy: -226.975 where: short stacking energy: -100.686 Base-Backbone interact. energy: -1.382 local terms energy: -122.213904 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -18.580 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -349.060426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.060426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.598361 (E_RNA) where: Base-Base interactions energy: -236.808 where: short stacking energy: -95.945 Base-Backbone interact. energy: -0.904 local terms energy: -111.885872 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -18.581 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -301.475779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.475779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.741643 (E_RNA) where: Base-Base interactions energy: -183.408 where: short stacking energy: -91.181 Base-Backbone interact. energy: -0.367 local terms energy: -117.967419 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -17.714 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -286.637027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.637027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.364337 (E_RNA) where: Base-Base interactions energy: -176.267 where: short stacking energy: -82.637 Base-Backbone interact. energy: -1.603 local terms energy: -109.494277 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -20.215 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -481.650552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.650552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.880748 (E_RNA) where: Base-Base interactions energy: -309.390 where: short stacking energy: -143.651 Base-Backbone interact. energy: -0.649 local terms energy: -171.842224 where: bonds (distance) C4'-P energy: -35.604 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -46.071 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -474.686054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.686054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.852681 (E_RNA) where: Base-Base interactions energy: -327.351 where: short stacking energy: -134.530 Base-Backbone interact. energy: -0.994 local terms energy: -146.508100 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -32.258 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -31.237 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -474.241508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.241508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.792231 (E_RNA) where: Base-Base interactions energy: -324.251 where: short stacking energy: -139.174 Base-Backbone interact. energy: -0.187 local terms energy: -150.354070 where: bonds (distance) C4'-P energy: -31.178 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -42.077 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -450.222638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.222638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.704147 (E_RNA) where: Base-Base interactions energy: -307.455 where: short stacking energy: -126.838 Base-Backbone interact. energy: -0.900 local terms energy: -142.350087 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -39.847 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -437.880953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.880953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.147067 (E_RNA) where: Base-Base interactions energy: -294.214 where: short stacking energy: -129.227 Base-Backbone interact. energy: 0.374 local terms energy: -144.306899 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -38.836 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -360.847396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.847396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.552320 (E_RNA) where: Base-Base interactions energy: -222.173 where: short stacking energy: -101.048 Base-Backbone interact. energy: -0.579 local terms energy: -138.800025 where: bonds (distance) C4'-P energy: -29.905 bonds (distance) P-C4' energy: -34.204 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -26.743 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: 7, replica: 1 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -333.569099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.569099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.613530 (E_RNA) where: Base-Base interactions energy: -195.972 where: short stacking energy: -86.199 Base-Backbone interact. energy: -0.742 local terms energy: -137.899781 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -35.639 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -23.700 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -323.078798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.078798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.327613 (E_RNA) where: Base-Base interactions energy: -214.696 where: short stacking energy: -97.100 Base-Backbone interact. energy: -1.114 local terms energy: -107.518124 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -20.753 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -324.003411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.003411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.056352 (E_RNA) where: Base-Base interactions energy: -216.142 where: short stacking energy: -91.105 Base-Backbone interact. energy: -0.764 local terms energy: -107.150335 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -5.475 tors. eta vs tors. theta energy: -24.098 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: 4 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -319.527861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.527861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.707726 (E_RNA) where: Base-Base interactions energy: -200.806 where: short stacking energy: -90.526 Base-Backbone interact. energy: -1.176 local terms energy: -117.725960 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -23.993 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: 5 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -475.189902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.189902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.285998 (E_RNA) where: Base-Base interactions energy: -322.321 where: short stacking energy: -132.256 Base-Backbone interact. energy: -0.099 local terms energy: -152.865724 where: bonds (distance) C4'-P energy: -30.236 bonds (distance) P-C4' energy: -33.371 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -36.043 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: 3 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -480.529448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.529448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.855817 (E_RNA) where: Base-Base interactions energy: -315.012 where: short stacking energy: -150.936 Base-Backbone interact. energy: -0.079 local terms energy: -165.765230 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -37.824 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -44.063 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -449.089882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.089882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.872676 (E_RNA) where: Base-Base interactions energy: -295.003 where: short stacking energy: -135.851 Base-Backbone interact. energy: -0.519 local terms energy: -154.351495 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -32.446 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -28.000 tors. eta vs tors. theta energy: -39.921 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -457.427027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.427027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.860948 (E_RNA) where: Base-Base interactions energy: -310.598 where: short stacking energy: -139.667 Base-Backbone interact. energy: 1.466 local terms energy: -148.728163 where: bonds (distance) C4'-P energy: -32.607 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -38.950 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -446.694677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.694677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.787909 (E_RNA) where: Base-Base interactions energy: -300.063 where: short stacking energy: -143.823 Base-Backbone interact. energy: -0.103 local terms energy: -146.621931 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -45.256 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: 8 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -344.928325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.928325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.211875 (E_RNA) where: Base-Base interactions energy: -219.641 where: short stacking energy: -97.582 Base-Backbone interact. energy: -0.654 local terms energy: -124.916218 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -23.890 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -28.240 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -377.662712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.662712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.196514 (E_RNA) where: Base-Base interactions energy: -250.755 where: short stacking energy: -98.836 Base-Backbone interact. energy: -0.647 local terms energy: -126.794565 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -28.397 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: 7 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -326.835547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.835547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.898956 (E_RNA) where: Base-Base interactions energy: -215.036 where: short stacking energy: -85.362 Base-Backbone interact. energy: -0.104 local terms energy: -111.759182 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -32.944 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -7.020 tors. eta vs tors. theta energy: -16.101 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -337.272805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.272805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.693001 (E_RNA) where: Base-Base interactions energy: -222.151 where: short stacking energy: -104.652 Base-Backbone interact. energy: 0.398 local terms energy: -115.940849 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -27.421 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -313.353144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.353144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.542065 (E_RNA) where: Base-Base interactions energy: -201.674 where: short stacking energy: -99.448 Base-Backbone interact. energy: -0.821 local terms energy: -111.046731 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -23.358 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -491.047287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.047287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.521619 (E_RNA) where: Base-Base interactions energy: -330.582 where: short stacking energy: -153.023 Base-Backbone interact. energy: -0.468 local terms energy: -160.471815 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -42.708 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: 2, replica: 5 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -455.900969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.900969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.953419 (E_RNA) where: Base-Base interactions energy: -306.078 where: short stacking energy: -117.275 Base-Backbone interact. energy: -0.432 local terms energy: -149.444001 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -35.858 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: 398 Temperature: 1.000000 Total energy: -465.906792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.906792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.923159 (E_RNA) where: Base-Base interactions energy: -315.665 where: short stacking energy: -141.508 Base-Backbone interact. energy: 0.179 local terms energy: -151.437525 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -38.174 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -440.658314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.658314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.703391 (E_RNA) where: Base-Base interactions energy: -297.818 where: short stacking energy: -122.844 Base-Backbone interact. energy: -1.036 local terms energy: -142.849192 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -36.445 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -435.058968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.058968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.459568 (E_RNA) where: Base-Base interactions energy: -288.202 where: short stacking energy: -121.401 Base-Backbone interact. energy: -0.354 local terms energy: -146.904082 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -31.790 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -36.700 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: 6, replica: 8 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -355.507965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.507965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.660579 (E_RNA) where: Base-Base interactions energy: -225.347 where: short stacking energy: -106.766 Base-Backbone interact. energy: 0.625 local terms energy: -130.938309 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -28.791 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -387.324556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.324556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.460060 (E_RNA) where: Base-Base interactions energy: -249.193 where: short stacking energy: -105.284 Base-Backbone interact. energy: -0.379 local terms energy: -137.888423 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -28.808 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -323.471839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.471839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.233503 (E_RNA) where: Base-Base interactions energy: -201.020 where: short stacking energy: -89.180 Base-Backbone interact. energy: -0.273 local terms energy: -122.940470 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -33.744 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -14.296 tors. eta vs tors. theta energy: -23.726 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -297.296215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.296215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.314542 (E_RNA) where: Base-Base interactions energy: -184.720 where: short stacking energy: -83.995 Base-Backbone interact. energy: -0.821 local terms energy: -111.773544 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -19.272 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: 9 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -330.952889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.952889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.314886 (E_RNA) where: Base-Base interactions energy: -223.270 where: short stacking energy: -93.929 Base-Backbone interact. energy: -0.446 local terms energy: -107.599096 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -19.474 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -24.025 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -491.277297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.277297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.521662 (E_RNA) where: Base-Base interactions energy: -341.151 where: short stacking energy: -157.456 Base-Backbone interact. energy: -1.819 local terms energy: -148.552223 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -41.094 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -466.265503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.265503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.723772 (E_RNA) where: Base-Base interactions energy: -298.607 where: short stacking energy: -138.757 Base-Backbone interact. energy: -1.633 local terms energy: -166.484488 where: bonds (distance) C4'-P energy: -32.907 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -43.427 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: 3, replica: 5 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -456.234701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.234701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.519323 (E_RNA) where: Base-Base interactions energy: -311.210 where: short stacking energy: -127.240 Base-Backbone interact. energy: 0.986 local terms energy: -146.295454 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -34.392 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -33.131 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: 2 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -438.811897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.811897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.925102 (E_RNA) where: Base-Base interactions energy: -298.855 where: short stacking energy: -131.617 Base-Backbone interact. energy: 0.210 local terms energy: -141.280524 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -38.458 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -442.937523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.937523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.117979 (E_RNA) where: Base-Base interactions energy: -297.741 where: short stacking energy: -125.964 Base-Backbone interact. energy: -0.117 local terms energy: -145.260123 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -38.015 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -395.456752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.456752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.783002 (E_RNA) where: Base-Base interactions energy: -265.334 where: short stacking energy: -110.550 Base-Backbone interact. energy: -0.302 local terms energy: -130.146595 where: bonds (distance) C4'-P energy: -32.243 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: -27.413 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -367.420517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.420517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.498060 (E_RNA) where: Base-Base interactions energy: -241.092 where: short stacking energy: -111.085 Base-Backbone interact. energy: -0.361 local terms energy: -126.045684 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -32.320 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: 4 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -306.291170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.291170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.347910 (E_RNA) where: Base-Base interactions energy: -197.137 where: short stacking energy: -99.478 Base-Backbone interact. energy: 0.324 local terms energy: -109.534250 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -13.879 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: 7 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -296.846962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.846962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.970634 (E_RNA) where: Base-Base interactions energy: -177.589 where: short stacking energy: -81.444 Base-Backbone interact. energy: -0.206 local terms energy: -119.176122 where: bonds (distance) C4'-P energy: -31.415 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -15.540 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -316.079337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.079337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.274198 (E_RNA) where: Base-Base interactions energy: -196.828 where: short stacking energy: -81.475 Base-Backbone interact. energy: 0.658 local terms energy: -120.104198 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -25.336 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: 3 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -474.570111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.570111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.665594 (E_RNA) where: Base-Base interactions energy: -323.754 where: short stacking energy: -144.665 Base-Backbone interact. energy: -1.332 local terms energy: -149.580212 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -38.187 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -477.835191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.835191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.171384 (E_RNA) where: Base-Base interactions energy: -310.538 where: short stacking energy: -142.742 Base-Backbone interact. energy: -0.917 local terms energy: -166.715948 where: bonds (distance) C4'-P energy: -31.890 bonds (distance) P-C4' energy: -32.449 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -44.941 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -446.605010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.605010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.310020 (E_RNA) where: Base-Base interactions energy: -308.014 where: short stacking energy: -125.678 Base-Backbone interact. energy: -2.411 local terms energy: -136.885292 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -37.026 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: 4, replica: 5 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -435.339194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.339194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.835621 (E_RNA) where: Base-Base interactions energy: -306.186 where: short stacking energy: -126.522 Base-Backbone interact. energy: 0.829 local terms energy: -130.478364 where: bonds (distance) C4'-P energy: -31.637 bonds (distance) P-C4' energy: -17.627 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -32.279 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -397.546724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.546724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.153387 (E_RNA) where: Base-Base interactions energy: -265.073 where: short stacking energy: -108.007 Base-Backbone interact. energy: -0.075 local terms energy: -133.005879 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -32.947 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -32.166 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: 6, replica: 10 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -415.454860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.454860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.955715 (E_RNA) where: Base-Base interactions energy: -282.196 where: short stacking energy: -119.144 Base-Backbone interact. energy: 0.567 local terms energy: -134.326747 where: bonds (distance) C4'-P energy: -31.196 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -31.726 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -336.921742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.921742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.421496 (E_RNA) where: Base-Base interactions energy: -217.589 where: short stacking energy: -103.312 Base-Backbone interact. energy: -0.794 local terms energy: -119.039014 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -19.908 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: 8 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -368.418546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.418546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.723113 (E_RNA) where: Base-Base interactions energy: -244.819 where: short stacking energy: -113.281 Base-Backbone interact. energy: 0.549 local terms energy: -124.452973 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -29.766 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: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -326.039068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.039068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.365617 (E_RNA) where: Base-Base interactions energy: -209.659 where: short stacking energy: -85.508 Base-Backbone interact. energy: -1.578 local terms energy: -115.128289 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -33.052 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -9.647 tors. eta vs tors. theta energy: -18.394 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: 7 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -286.931627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.931627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.108841 (E_RNA) where: Base-Base interactions energy: -179.174 where: short stacking energy: -79.874 Base-Backbone interact. energy: -0.857 local terms energy: -107.077750 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -23.747 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -16.921 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: 3 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -477.940112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.940112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.066378 (E_RNA) where: Base-Base interactions energy: -310.839 where: short stacking energy: -148.459 Base-Backbone interact. energy: 0.502 local terms energy: -167.729124 where: bonds (distance) C4'-P energy: -34.896 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -43.732 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: 6 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -498.752416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.752416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.953424 (E_RNA) where: Base-Base interactions energy: -350.788 where: short stacking energy: -142.020 Base-Backbone interact. energy: -0.524 local terms energy: -147.641816 where: bonds (distance) C4'-P energy: -32.102 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -42.965 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: 2 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -455.160570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.160570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.406729 (E_RNA) where: Base-Base interactions energy: -312.121 where: short stacking energy: -133.355 Base-Backbone interact. energy: -0.312 local terms energy: -142.972914 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -39.328 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: 5 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -442.823754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.823754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.247698 (E_RNA) where: Base-Base interactions energy: -302.447 where: short stacking energy: -129.718 Base-Backbone interact. energy: 0.372 local terms energy: -141.172566 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -37.095 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: 5, replica: 1 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -396.935281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.935281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.980693 (E_RNA) where: Base-Base interactions energy: -265.615 where: short stacking energy: -110.735 Base-Backbone interact. energy: -0.156 local terms energy: -131.210225 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -23.404 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -29.311 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: 4 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -365.467918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.467918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.830399 (E_RNA) where: Base-Base interactions energy: -249.892 where: short stacking energy: -97.887 Base-Backbone interact. energy: -0.297 local terms energy: -115.640993 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -22.118 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -17.740 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -397.756219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.756219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.801173 (E_RNA) where: Base-Base interactions energy: -254.097 where: short stacking energy: -109.788 Base-Backbone interact. energy: -0.373 local terms energy: -143.331596 where: bonds (distance) C4'-P energy: -30.855 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -32.533 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: 8, replica: 8 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -373.054158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.054158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.186366 (E_RNA) where: Base-Base interactions energy: -247.575 where: short stacking energy: -108.300 Base-Backbone interact. energy: -0.363 local terms energy: -125.248404 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -29.874 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -302.491537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.491537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.628153 (E_RNA) where: Base-Base interactions energy: -192.958 where: short stacking energy: -86.899 Base-Backbone interact. energy: 0.537 local terms energy: -110.208033 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -33.559 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -17.326 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: 401 Temperature: 1.350000 Total energy: -283.774105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.774105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.859217 (E_RNA) where: Base-Base interactions energy: -174.845 where: short stacking energy: -84.761 Base-Backbone interact. energy: -1.675 local terms energy: -107.339525 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -10.558 tors. eta vs tors. theta energy: -16.204 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: 6 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -509.487967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.487967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.897209 (E_RNA) where: Base-Base interactions energy: -348.781 where: short stacking energy: -140.397 Base-Backbone interact. energy: -0.356 local terms energy: -160.760249 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -34.929 flat angles C4'-P-C4' energy: -34.956 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -46.378 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -461.919397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.919397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.223037 (E_RNA) where: Base-Base interactions energy: -305.294 where: short stacking energy: -143.773 Base-Backbone interact. energy: 1.092 local terms energy: -158.021322 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -35.074 flat angles P-C4'-P energy: -27.392 tors. eta vs tors. theta energy: -43.407 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: 2 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -448.490996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.490996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.520674 (E_RNA) where: Base-Base interactions energy: -304.816 where: short stacking energy: -134.130 Base-Backbone interact. energy: -0.242 local terms energy: -143.463234 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -37.424 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -444.145767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.145767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.860856 (E_RNA) where: Base-Base interactions energy: -303.579 where: short stacking energy: -129.688 Base-Backbone interact. energy: -0.710 local terms energy: -140.571536 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -44.388 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -392.711992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.711992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.861744 (E_RNA) where: Base-Base interactions energy: -268.961 where: short stacking energy: -114.737 Base-Backbone interact. energy: -0.187 local terms energy: -123.713633 where: bonds (distance) C4'-P energy: -31.522 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -29.159 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: 6, replica: 4 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -348.461542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.461542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.673745 (E_RNA) where: Base-Base interactions energy: -236.770 where: short stacking energy: -90.137 Base-Backbone interact. energy: -0.681 local terms energy: -111.222544 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -20.214 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -401.670755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.670755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.968325 (E_RNA) where: Base-Base interactions energy: -277.048 where: short stacking energy: -122.103 Base-Backbone interact. energy: -0.314 local terms energy: -124.606715 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: -29.941 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -345.062636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.062636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.163648 (E_RNA) where: Base-Base interactions energy: -224.922 where: short stacking energy: -94.723 Base-Backbone interact. energy: 0.094 local terms energy: -120.335658 where: bonds (distance) C4'-P energy: -30.952 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -22.284 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -299.684672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.684672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.038589 (E_RNA) where: Base-Base interactions energy: -183.339 where: short stacking energy: -92.881 Base-Backbone interact. energy: -0.449 local terms energy: -116.250160 where: bonds (distance) C4'-P energy: -28.845 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -10.800 tors. eta vs tors. theta energy: -21.470 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -274.811889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.811889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.916368 (E_RNA) where: Base-Base interactions energy: -165.151 where: short stacking energy: -75.503 Base-Backbone interact. energy: 0.774 local terms energy: -110.539263 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -14.427 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: 6 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -510.395890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.395890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.018700 (E_RNA) where: Base-Base interactions energy: -357.089 where: short stacking energy: -141.500 Base-Backbone interact. energy: -0.321 local terms energy: -153.608906 where: bonds (distance) C4'-P energy: -31.262 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -35.055 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -39.118 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: 2, replica: 2 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -473.784128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.784128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.155478 (E_RNA) where: Base-Base interactions energy: -327.157 where: short stacking energy: -138.597 Base-Backbone interact. energy: -0.194 local terms energy: -146.803969 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -39.658 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -462.005238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.005238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.128229 (E_RNA) where: Base-Base interactions energy: -315.438 where: short stacking energy: -133.893 Base-Backbone interact. energy: -0.211 local terms energy: -146.479192 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -35.818 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -448.495541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.495541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.495541 (E_RNA) where: Base-Base interactions energy: -303.406 where: short stacking energy: -131.545 Base-Backbone interact. energy: -0.419 local terms energy: -144.670833 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -38.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -404.699499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.699499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.719264 (E_RNA) where: Base-Base interactions energy: -271.082 where: short stacking energy: -112.139 Base-Backbone interact. energy: -1.061 local terms energy: -132.576366 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -29.574 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -397.482791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.482791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.797389 (E_RNA) where: Base-Base interactions energy: -277.011 where: short stacking energy: -113.786 Base-Backbone interact. energy: -0.809 local terms energy: -119.977464 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -29.318 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -378.124131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.124131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.283221 (E_RNA) where: Base-Base interactions energy: -248.115 where: short stacking energy: -106.593 Base-Backbone interact. energy: -0.856 local terms energy: -129.312803 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -30.725 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: 9 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -287.839890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.839890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.319343 (E_RNA) where: Base-Base interactions energy: -178.606 where: short stacking energy: -86.924 Base-Backbone interact. energy: -0.385 local terms energy: -109.328090 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -31.586 flat angles C4'-P-C4' energy: -17.316 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -15.501 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -366.598065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.598065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.510661 (E_RNA) where: Base-Base interactions energy: -231.336 where: short stacking energy: -104.585 Base-Backbone interact. energy: -0.078 local terms energy: -136.096452 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -30.143 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -294.939905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.939905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.039170 (E_RNA) where: Base-Base interactions energy: -187.611 where: short stacking energy: -83.666 Base-Backbone interact. energy: -0.333 local terms energy: -107.095689 where: bonds (distance) C4'-P energy: -11.516 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -23.191 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -482.325992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.325992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.563811 (E_RNA) where: Base-Base interactions energy: -324.531 where: short stacking energy: -152.978 Base-Backbone interact. energy: -0.178 local terms energy: -157.855382 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -31.867 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -46.287 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -509.793722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.793722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.919522 (E_RNA) where: Base-Base interactions energy: -359.626 where: short stacking energy: -145.153 Base-Backbone interact. energy: -0.931 local terms energy: -149.362601 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -30.630 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -40.391 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: 5 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -478.548098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.548098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.169909 (E_RNA) where: Base-Base interactions energy: -323.794 where: short stacking energy: -139.157 Base-Backbone interact. energy: -0.176 local terms energy: -155.200004 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -42.176 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -442.624220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.624220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.247348 (E_RNA) where: Base-Base interactions energy: -303.100 where: short stacking energy: -124.148 Base-Backbone interact. energy: -0.766 local terms energy: -139.380736 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -32.162 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -38.777 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: 5, replica: 1 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -414.220761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.220761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.332692 (E_RNA) where: Base-Base interactions energy: -285.129 where: short stacking energy: -122.140 Base-Backbone interact. energy: -0.475 local terms energy: -128.728718 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -28.471 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: 10 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -404.691320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.691320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.789497 (E_RNA) where: Base-Base interactions energy: -259.408 where: short stacking energy: -111.934 Base-Backbone interact. energy: -0.065 local terms energy: -145.316229 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -30.927 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -36.317 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: 4 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -400.132123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.132123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.168914 (E_RNA) where: Base-Base interactions energy: -262.542 where: short stacking energy: -128.496 Base-Backbone interact. energy: 0.001 local terms energy: -137.627504 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -37.044 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: 9 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -315.317323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.317323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.423660 (E_RNA) where: Base-Base interactions energy: -195.122 where: short stacking energy: -87.240 Base-Backbone interact. energy: -0.386 local terms energy: -119.915565 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -20.216 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -353.531243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.531243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.606026 (E_RNA) where: Base-Base interactions energy: -227.046 where: short stacking energy: -106.880 Base-Backbone interact. energy: -1.056 local terms energy: -125.504727 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -22.688 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: 7 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -307.724335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.724335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.843470 (E_RNA) where: Base-Base interactions energy: -189.635 where: short stacking energy: -77.735 Base-Backbone interact. energy: -1.510 local terms energy: -116.698263 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -19.331 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: 2 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -498.899899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.899899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.325989 (E_RNA) where: Base-Base interactions energy: -342.508 where: short stacking energy: -146.494 Base-Backbone interact. energy: -0.085 local terms energy: -156.733091 where: bonds (distance) C4'-P energy: -31.940 bonds (distance) P-C4' energy: -33.125 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -40.491 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: 2, replica: 5 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -468.567001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.567001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.019356 (E_RNA) where: Base-Base interactions energy: -335.996 where: short stacking energy: -136.108 Base-Backbone interact. energy: -1.189 local terms energy: -131.834536 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -34.270 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: 3, replica: 6 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -490.616953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.616953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.762773 (E_RNA) where: Base-Base interactions energy: -348.957 where: short stacking energy: -140.960 Base-Backbone interact. energy: 2.236 local terms energy: -144.041721 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -42.389 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -438.586824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.586824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.005520 (E_RNA) where: Base-Base interactions energy: -286.470 where: short stacking energy: -116.102 Base-Backbone interact. energy: -0.612 local terms energy: -151.923511 where: bonds (distance) C4'-P energy: -30.750 bonds (distance) P-C4' energy: -35.405 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -32.122 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -420.363851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.363851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.380460 (E_RNA) where: Base-Base interactions energy: -271.808 where: short stacking energy: -113.679 Base-Backbone interact. energy: -0.108 local terms energy: -148.463788 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -32.501 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: 10 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -424.505616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.505616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.848406 (E_RNA) where: Base-Base interactions energy: -284.627 where: short stacking energy: -121.678 Base-Backbone interact. energy: -0.063 local terms energy: -140.158538 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -35.617 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: 4 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -376.331621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.331621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.403333 (E_RNA) where: Base-Base interactions energy: -252.702 where: short stacking energy: -111.967 Base-Backbone interact. energy: 1.597 local terms energy: -125.298605 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -27.604 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: 8 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -348.338865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.338865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.577924 (E_RNA) where: Base-Base interactions energy: -231.813 where: short stacking energy: -100.364 Base-Backbone interact. energy: 0.407 local terms energy: -117.172695 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -30.724 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: 9 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -295.198948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.198948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.219745 (E_RNA) where: Base-Base interactions energy: -187.769 where: short stacking energy: -83.294 Base-Backbone interact. energy: -1.423 local terms energy: -106.028267 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -17.182 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: 7 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -330.660314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.660314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.239332 (E_RNA) where: Base-Base interactions energy: -218.163 where: short stacking energy: -95.815 Base-Backbone interact. energy: -0.177 local terms energy: -112.898979 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -17.831 flat angles P-C4'-P energy: -11.387 tors. eta vs tors. theta energy: -29.790 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -464.412421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.412421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.535083 (E_RNA) where: Base-Base interactions energy: -318.217 where: short stacking energy: -135.034 Base-Backbone interact. energy: -0.226 local terms energy: -146.091743 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -35.015 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -35.738 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -469.244190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.244190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.670835 (E_RNA) where: Base-Base interactions energy: -315.907 where: short stacking energy: -136.962 Base-Backbone interact. energy: -0.313 local terms energy: -153.450982 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -39.923 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -470.653245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.653245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.584598 (E_RNA) where: Base-Base interactions energy: -322.849 where: short stacking energy: -133.327 Base-Backbone interact. energy: 0.369 local terms energy: -149.104485 where: bonds (distance) C4'-P energy: -34.954 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -36.631 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -432.798297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.798297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.970041 (E_RNA) where: Base-Base interactions energy: -283.412 where: short stacking energy: -126.295 Base-Backbone interact. energy: 2.637 local terms energy: -152.194452 where: bonds (distance) C4'-P energy: -30.984 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -35.836 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: 10 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -446.066958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.066958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.574362 (E_RNA) where: Base-Base interactions energy: -297.028 where: short stacking energy: -138.945 Base-Backbone interact. energy: -0.067 local terms energy: -149.478901 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -40.241 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: 406 Temperature: 1.150000 Total energy: -415.270158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.270158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.808190 (E_RNA) where: Base-Base interactions energy: -290.728 where: short stacking energy: -118.738 Base-Backbone interact. energy: -0.168 local terms energy: -124.912553 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -34.277 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -332.216854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.216854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.275946 (E_RNA) where: Base-Base interactions energy: -204.943 where: short stacking energy: -91.310 Base-Backbone interact. energy: 0.596 local terms energy: -127.928443 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -20.235 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: 4 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -333.891668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.891668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.538733 (E_RNA) where: Base-Base interactions energy: -207.946 where: short stacking energy: -88.804 Base-Backbone interact. energy: -0.696 local terms energy: -125.896974 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -33.332 flat angles C4'-P-C4' energy: -23.760 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -18.426 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: 7 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -289.700814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.700814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.956755 (E_RNA) where: Base-Base interactions energy: -185.528 where: short stacking energy: -82.810 Base-Backbone interact. energy: -1.045 local terms energy: -103.384337 where: bonds (distance) C4'-P energy: -30.904 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: -12.032 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -292.117107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.117107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.201225 (E_RNA) where: Base-Base interactions energy: -185.469 where: short stacking energy: -89.052 Base-Backbone interact. energy: -0.253 local terms energy: -106.479210 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -16.585 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: 1, replica: 5 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -485.063630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.063630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.628371 (E_RNA) where: Base-Base interactions energy: -323.713 where: short stacking energy: -149.556 Base-Backbone interact. energy: 1.012 local terms energy: -162.928123 where: bonds (distance) C4'-P energy: -30.826 bonds (distance) P-C4' energy: -32.314 flat angles C4'-P-C4' energy: -34.201 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -42.808 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -471.788067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.788067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.981136 (E_RNA) where: Base-Base interactions energy: -320.111 where: short stacking energy: -140.174 Base-Backbone interact. energy: -0.178 local terms energy: -151.691775 where: bonds (distance) C4'-P energy: -31.703 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -43.756 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -475.261011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.261011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.543486 (E_RNA) where: Base-Base interactions energy: -323.450 where: short stacking energy: -127.344 Base-Backbone interact. energy: -0.345 local terms energy: -151.748754 where: bonds (distance) C4'-P energy: -33.957 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -38.765 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -457.700363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.700363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.373871 (E_RNA) where: Base-Base interactions energy: -314.154 where: short stacking energy: -138.783 Base-Backbone interact. energy: -0.249 local terms energy: -143.971265 where: bonds (distance) C4'-P energy: -29.727 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -40.439 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -435.464490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.464490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.910271 (E_RNA) where: Base-Base interactions energy: -299.277 where: short stacking energy: -125.795 Base-Backbone interact. energy: -0.124 local terms energy: -136.509280 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -33.995 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -413.746517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.746517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.257711 (E_RNA) where: Base-Base interactions energy: -284.837 where: short stacking energy: -127.381 Base-Backbone interact. energy: 0.632 local terms energy: -130.052733 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -33.875 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -334.068711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.068711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.239289 (E_RNA) where: Base-Base interactions energy: -215.265 where: short stacking energy: -98.651 Base-Backbone interact. energy: -0.280 local terms energy: -118.694995 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -22.363 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -23.581 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: 7 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -313.420989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.420989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.147624 (E_RNA) where: Base-Base interactions energy: -196.078 where: short stacking energy: -94.524 Base-Backbone interact. energy: -0.623 local terms energy: -117.446824 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -20.888 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -328.361098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.361098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.884538 (E_RNA) where: Base-Base interactions energy: -220.537 where: short stacking energy: -90.084 Base-Backbone interact. energy: 0.427 local terms energy: -108.775215 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -8.777 tors. eta vs tors. theta energy: -27.309 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -283.949335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.949335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.367658 (E_RNA) where: Base-Base interactions energy: -171.053 where: short stacking energy: -77.722 Base-Backbone interact. energy: -0.388 local terms energy: -112.925854 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -12.880 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -490.994857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.994857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.042570 (E_RNA) where: Base-Base interactions energy: -335.129 where: short stacking energy: -145.095 Base-Backbone interact. energy: -0.052 local terms energy: -155.861557 where: bonds (distance) C4'-P energy: -29.093 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -36.334 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -43.035 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: 5 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -474.736829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.736829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.442943 (E_RNA) where: Base-Base interactions energy: -320.858 where: short stacking energy: -146.683 Base-Backbone interact. energy: -0.067 local terms energy: -154.517722 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -35.119 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -45.313 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -461.800453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.800453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.274374 (E_RNA) where: Base-Base interactions energy: -313.297 where: short stacking energy: -131.738 Base-Backbone interact. energy: -0.732 local terms energy: -148.245011 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -31.300 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -38.942 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: 4, replica: 6 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -456.061841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.061841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.968187 (E_RNA) where: Base-Base interactions energy: -315.013 where: short stacking energy: -139.066 Base-Backbone interact. energy: -0.327 local terms energy: -141.628214 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -38.936 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -437.611976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.611976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.741734 (E_RNA) where: Base-Base interactions energy: -289.080 where: short stacking energy: -131.987 Base-Backbone interact. energy: 0.793 local terms energy: -149.454786 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -35.688 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -34.302 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: 3 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -413.036977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.036977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.307551 (E_RNA) where: Base-Base interactions energy: -276.822 where: short stacking energy: -115.639 Base-Backbone interact. energy: -0.011 local terms energy: -136.474558 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -36.108 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -327.732736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.732736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.774920 (E_RNA) where: Base-Base interactions energy: -196.756 where: short stacking energy: -93.520 Base-Backbone interact. energy: -0.072 local terms energy: -130.946221 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -33.052 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -26.558 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -335.552222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.552222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.979225 (E_RNA) where: Base-Base interactions energy: -206.791 where: short stacking energy: -91.703 Base-Backbone interact. energy: -0.190 local terms energy: -128.997791 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -21.079 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -325.785469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.785469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.885891 (E_RNA) where: Base-Base interactions energy: -202.578 where: short stacking energy: -83.133 Base-Backbone interact. energy: -1.050 local terms energy: -122.258147 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -17.673 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -279.039512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.039512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.274745 (E_RNA) where: Base-Base interactions energy: -171.806 where: short stacking energy: -77.493 Base-Backbone interact. energy: -0.640 local terms energy: -106.828609 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -13.204 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -487.918014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.918014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.357707 (E_RNA) where: Base-Base interactions energy: -324.143 where: short stacking energy: -151.642 Base-Backbone interact. energy: -0.095 local terms energy: -164.119848 where: bonds (distance) C4'-P energy: -30.706 bonds (distance) P-C4' energy: -31.954 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -45.297 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -483.436789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.436789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.509811 (E_RNA) where: Base-Base interactions energy: -317.501 where: short stacking energy: -155.412 Base-Backbone interact. energy: -0.227 local terms energy: -165.782408 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -50.299 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: 3, replica: 10 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -452.272685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.272685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.568320 (E_RNA) where: Base-Base interactions energy: -309.655 where: short stacking energy: -134.400 Base-Backbone interact. energy: -0.039 local terms energy: -142.874753 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -38.949 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -453.386164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.386164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.903876 (E_RNA) where: Base-Base interactions energy: -297.390 where: short stacking energy: -129.764 Base-Backbone interact. energy: -0.459 local terms energy: -156.054853 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -32.772 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -43.776 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -431.216345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.216345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.759192 (E_RNA) where: Base-Base interactions energy: -277.133 where: short stacking energy: -121.347 Base-Backbone interact. energy: -1.097 local terms energy: -153.529987 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -34.772 flat angles C4'-P-C4' energy: -34.335 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -37.248 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -378.639914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.639914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.125704 (E_RNA) where: Base-Base interactions energy: -244.440 where: short stacking energy: -102.913 Base-Backbone interact. energy: -0.127 local terms energy: -134.559640 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -27.573 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -387.956541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.956541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.075138 (E_RNA) where: Base-Base interactions energy: -252.256 where: short stacking energy: -103.701 Base-Backbone interact. energy: 0.928 local terms energy: -136.747082 where: bonds (distance) C4'-P energy: -30.169 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -32.456 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: 8 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -321.416945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.416945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.713755 (E_RNA) where: Base-Base interactions energy: -212.284 where: short stacking energy: -116.715 Base-Backbone interact. energy: -0.172 local terms energy: -109.257819 where: bonds (distance) C4'-P energy: -13.974 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -29.266 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: 4 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -302.592383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.592383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.781536 (E_RNA) where: Base-Base interactions energy: -178.781 where: short stacking energy: -81.814 Base-Backbone interact. energy: -0.326 local terms energy: -123.673979 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -11.323 tors. eta vs tors. theta energy: -23.546 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -296.779296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.779296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.899188 (E_RNA) where: Base-Base interactions energy: -191.503 where: short stacking energy: -89.612 Base-Backbone interact. energy: 0.236 local terms energy: -105.631994 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -21.524 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -19.915 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: 5 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -493.698642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.698642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.243078 (E_RNA) where: Base-Base interactions energy: -332.734 where: short stacking energy: -156.640 Base-Backbone interact. energy: -0.081 local terms energy: -161.428231 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -31.462 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -49.670 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: 2, replica: 2 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -477.629191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.629191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.951105 (E_RNA) where: Base-Base interactions energy: -329.330 where: short stacking energy: -131.616 Base-Backbone interact. energy: -0.142 local terms energy: -148.479642 where: bonds (distance) C4'-P energy: -30.719 bonds (distance) P-C4' energy: -33.875 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: -40.699 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: 10 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -464.176773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.176773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.969806 (E_RNA) where: Base-Base interactions energy: -305.440 where: short stacking energy: -135.162 Base-Backbone interact. energy: -0.213 local terms energy: -159.316649 where: bonds (distance) C4'-P energy: -32.115 bonds (distance) P-C4' energy: -32.452 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -26.755 tors. eta vs tors. theta energy: -38.877 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -443.326984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.326984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.808997 (E_RNA) where: Base-Base interactions energy: -298.498 where: short stacking energy: -128.713 Base-Backbone interact. energy: -0.692 local terms energy: -144.618773 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -41.920 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -451.589810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.589810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.963419 (E_RNA) where: Base-Base interactions energy: -300.166 where: short stacking energy: -132.274 Base-Backbone interact. energy: -0.187 local terms energy: -151.610507 where: bonds (distance) C4'-P energy: -32.816 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -40.953 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: 6, replica: 7 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -388.167897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.167897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.218645 (E_RNA) where: Base-Base interactions energy: -249.804 where: short stacking energy: -109.364 Base-Backbone interact. energy: -0.742 local terms energy: -137.672913 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -32.098 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: 3 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -398.352172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.352172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.395192 (E_RNA) where: Base-Base interactions energy: -269.134 where: short stacking energy: -113.994 Base-Backbone interact. energy: 0.195 local terms energy: -129.456582 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -30.744 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: 8 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -377.427659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.427659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.478108 (E_RNA) where: Base-Base interactions energy: -238.603 where: short stacking energy: -102.416 Base-Backbone interact. energy: -0.617 local terms energy: -138.257895 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -32.647 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -27.652 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: 9, replica: 4 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -300.712398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.712398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.871192 (E_RNA) where: Base-Base interactions energy: -183.608 where: short stacking energy: -90.388 Base-Backbone interact. energy: -0.316 local terms energy: -116.947816 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -23.910 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: 9 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -311.126077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.126077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.661398 (E_RNA) where: Base-Base interactions energy: -192.764 where: short stacking energy: -82.764 Base-Backbone interact. energy: 0.972 local terms energy: -119.869746 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -24.273 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -25.725 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: 1, replica: 5 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -490.711471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.711471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.098790 (E_RNA) where: Base-Base interactions energy: -338.943 where: short stacking energy: -158.290 Base-Backbone interact. energy: 0.601 local terms energy: -152.757342 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -471.834201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.834201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.184745 (E_RNA) where: Base-Base interactions energy: -317.289 where: short stacking energy: -137.651 Base-Backbone interact. energy: 1.194 local terms energy: -156.090329 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -32.220 flat angles C4'-P-C4' energy: -34.988 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -43.710 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -466.231502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.231502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.545945 (E_RNA) where: Base-Base interactions energy: -312.239 where: short stacking energy: -139.817 Base-Backbone interact. energy: -0.180 local terms energy: -154.126546 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -40.127 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: 411 Temperature: 1.050000 Total energy: -444.014174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.014174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.239189 (E_RNA) where: Base-Base interactions energy: -297.178 where: short stacking energy: -125.290 Base-Backbone interact. energy: -0.839 local terms energy: -146.222454 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -35.816 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: 1 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -429.730775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.730775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.170507 (E_RNA) where: Base-Base interactions energy: -279.711 where: short stacking energy: -131.255 Base-Backbone interact. energy: -0.118 local terms energy: -150.341037 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -35.304 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -41.754 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: 3 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -435.870203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.870203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.354423 (E_RNA) where: Base-Base interactions energy: -295.584 where: short stacking energy: -129.681 Base-Backbone interact. energy: -0.980 local terms energy: -139.789899 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -39.503 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -364.685517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.685517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.734112 (E_RNA) where: Base-Base interactions energy: -240.236 where: short stacking energy: -106.484 Base-Backbone interact. energy: -0.384 local terms energy: -124.114318 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -26.431 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -345.803053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.803053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.035675 (E_RNA) where: Base-Base interactions energy: -216.498 where: short stacking energy: -92.982 Base-Backbone interact. energy: -1.551 local terms energy: -127.986389 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -25.491 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -295.294467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.294467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.432802 (E_RNA) where: Base-Base interactions energy: -184.209 where: short stacking energy: -79.365 Base-Backbone interact. energy: 1.872 local terms energy: -113.095529 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -19.128 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: 9 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -299.793974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.793974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.919267 (E_RNA) where: Base-Base interactions energy: -182.242 where: short stacking energy: -86.383 Base-Backbone interact. energy: 0.699 local terms energy: -118.375826 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -14.872 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -504.664535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.664535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.947160 (E_RNA) where: Base-Base interactions energy: -342.538 where: short stacking energy: -151.302 Base-Backbone interact. energy: -1.269 local terms energy: -161.139794 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -46.392 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -478.213494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.213494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.068630 (E_RNA) where: Base-Base interactions energy: -338.421 where: short stacking energy: -142.034 Base-Backbone interact. energy: -0.723 local terms energy: -139.924581 where: bonds (distance) C4'-P energy: -31.903 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -22.411 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -38.788 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -449.136543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.136543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.330278 (E_RNA) where: Base-Base interactions energy: -308.239 where: short stacking energy: -126.467 Base-Backbone interact. energy: -0.132 local terms energy: -140.959548 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -34.367 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -429.723223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.723223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.814091 (E_RNA) where: Base-Base interactions energy: -294.676 where: short stacking energy: -126.885 Base-Backbone interact. energy: -0.393 local terms energy: -134.745622 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -33.367 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: 3 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -430.901030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.901030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.448182 (E_RNA) where: Base-Base interactions energy: -283.977 where: short stacking energy: -119.303 Base-Backbone interact. energy: -0.219 local terms energy: -147.252116 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -36.579 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -438.322615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.322615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.497108 (E_RNA) where: Base-Base interactions energy: -286.915 where: short stacking energy: -137.137 Base-Backbone interact. energy: -0.109 local terms energy: -151.473712 where: bonds (distance) C4'-P energy: -31.843 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -42.115 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -373.257321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.257321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.323565 (E_RNA) where: Base-Base interactions energy: -241.230 where: short stacking energy: -112.180 Base-Backbone interact. energy: 1.997 local terms energy: -134.090993 where: bonds (distance) C4'-P energy: -32.732 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -30.064 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: 7 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -370.518311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.518311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.575626 (E_RNA) where: Base-Base interactions energy: -232.257 where: short stacking energy: -108.745 Base-Backbone interact. energy: -0.429 local terms energy: -137.888922 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -32.385 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -30.655 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: 412 Temperature: 1.300000 Total energy: -304.371238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.371238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.279321 (E_RNA) where: Base-Base interactions energy: -192.091 where: short stacking energy: -91.350 Base-Backbone interact. energy: -1.724 local terms energy: -111.463751 where: bonds (distance) C4'-P energy: -15.417 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -19.761 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -296.772241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.772241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.933975 (E_RNA) where: Base-Base interactions energy: -200.828 where: short stacking energy: -83.492 Base-Backbone interact. energy: -0.099 local terms energy: -96.006607 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: -9.389 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: 5 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -491.853572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.853572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.168056 (E_RNA) where: Base-Base interactions energy: -328.566 where: short stacking energy: -142.051 Base-Backbone interact. energy: 0.226 local terms energy: -163.828417 where: bonds (distance) C4'-P energy: -32.394 bonds (distance) P-C4' energy: -34.134 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -45.479 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: 6 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -473.807322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.807322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.818206 (E_RNA) where: Base-Base interactions energy: -306.340 where: short stacking energy: -140.095 Base-Backbone interact. energy: -0.167 local terms energy: -167.310660 where: bonds (distance) C4'-P energy: -33.159 bonds (distance) P-C4' energy: -34.338 flat angles C4'-P-C4' energy: -35.887 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -43.779 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: 10 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -476.484976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.484976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.982464 (E_RNA) where: Base-Base interactions energy: -324.580 where: short stacking energy: -142.095 Base-Backbone interact. energy: 0.487 local terms energy: -152.888873 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -46.269 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: 4, replica: 3 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -432.545037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.545037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.603070 (E_RNA) where: Base-Base interactions energy: -289.920 where: short stacking energy: -122.323 Base-Backbone interact. energy: -0.450 local terms energy: -143.232726 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -33.601 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -448.791125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.791125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.862369 (E_RNA) where: Base-Base interactions energy: -310.644 where: short stacking energy: -131.686 Base-Backbone interact. energy: 0.116 local terms energy: -138.334992 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -25.484 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -35.615 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: 1 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -412.705626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.705626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.096413 (E_RNA) where: Base-Base interactions energy: -275.974 where: short stacking energy: -125.856 Base-Backbone interact. energy: -0.059 local terms energy: -137.063372 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -40.370 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -378.814673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.814673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.076901 (E_RNA) where: Base-Base interactions energy: -253.691 where: short stacking energy: -111.986 Base-Backbone interact. energy: -1.188 local terms energy: -124.198120 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -24.801 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -355.640343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.640343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.669829 (E_RNA) where: Base-Base interactions energy: -233.915 where: short stacking energy: -107.083 Base-Backbone interact. energy: -0.222 local terms energy: -121.533586 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -19.792 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -32.059 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: 9 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -297.138366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.138366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.333186 (E_RNA) where: Base-Base interactions energy: -179.982 where: short stacking energy: -86.550 Base-Backbone interact. energy: -1.520 local terms energy: -115.830762 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -18.178 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -277.335412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.335412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.384172 (E_RNA) where: Base-Base interactions energy: -174.937 where: short stacking energy: -77.855 Base-Backbone interact. energy: -0.503 local terms energy: -101.943767 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -17.707 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -17.594 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: 1, replica: 5 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -497.098538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.098538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.422666 (E_RNA) where: Base-Base interactions energy: -336.482 where: short stacking energy: -155.834 Base-Backbone interact. energy: -0.054 local terms energy: -160.886737 where: bonds (distance) C4'-P energy: -31.275 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -48.754 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -470.464937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.464937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.637164 (E_RNA) where: Base-Base interactions energy: -325.507 where: short stacking energy: -147.926 Base-Backbone interact. energy: 0.111 local terms energy: -145.240781 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -32.767 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -37.327 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -451.921364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.921364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.945697 (E_RNA) where: Base-Base interactions energy: -301.264 where: short stacking energy: -132.373 Base-Backbone interact. energy: -0.059 local terms energy: -150.623052 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -31.660 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -41.239 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: 3 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -468.932470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.932470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.219186 (E_RNA) where: Base-Base interactions energy: -315.868 where: short stacking energy: -133.266 Base-Backbone interact. energy: -0.115 local terms energy: -153.235865 where: bonds (distance) C4'-P energy: -31.985 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -25.154 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -39.252 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: 2 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -432.069397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.069397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.351430 (E_RNA) where: Base-Base interactions energy: -296.301 where: short stacking energy: -135.549 Base-Backbone interact. energy: -0.019 local terms energy: -136.031736 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -41.650 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -402.879983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.879983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.512360 (E_RNA) where: Base-Base interactions energy: -271.400 where: short stacking energy: -118.632 Base-Backbone interact. energy: -1.525 local terms energy: -130.588187 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -26.946 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -365.673395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.673395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.512610 (E_RNA) where: Base-Base interactions energy: -240.203 where: short stacking energy: -105.296 Base-Backbone interact. energy: -0.176 local terms energy: -126.133729 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -12.511 tors. eta vs tors. theta energy: -30.634 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -349.256716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.256716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.699888 (E_RNA) where: Base-Base interactions energy: -231.818 where: short stacking energy: -107.305 Base-Backbone interact. energy: -0.289 local terms energy: -117.593020 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -11.140 tors. eta vs tors. theta energy: -32.730 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -307.131716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.131716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.773500 (E_RNA) where: Base-Base interactions energy: -201.435 where: short stacking energy: -86.459 Base-Backbone interact. energy: -0.224 local terms energy: -106.114428 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -20.284 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -25.123 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -293.020162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.020162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.224986 (E_RNA) where: Base-Base interactions energy: -171.925 where: short stacking energy: -74.535 Base-Backbone interact. energy: 0.549 local terms energy: -121.849608 where: bonds (distance) C4'-P energy: -30.805 bonds (distance) P-C4' energy: -33.496 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -10.435 tors. eta vs tors. theta energy: -15.554 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -502.159507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.159507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.978504 (E_RNA) where: Base-Base interactions energy: -336.801 where: short stacking energy: -155.494 Base-Backbone interact. energy: -0.033 local terms energy: -166.144894 where: bonds (distance) C4'-P energy: -30.351 bonds (distance) P-C4' energy: -32.241 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -47.039 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -473.593409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.593409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.049954 (E_RNA) where: Base-Base interactions energy: -320.584 where: short stacking energy: -139.537 Base-Backbone interact. energy: -0.872 local terms energy: -152.593620 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -44.836 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -449.937916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.937916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.561651 (E_RNA) where: Base-Base interactions energy: -305.806 where: short stacking energy: -139.621 Base-Backbone interact. energy: -0.060 local terms energy: -144.695392 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -37.134 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -449.150690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.150690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.254835 (E_RNA) where: Base-Base interactions energy: -301.065 where: short stacking energy: -118.092 Base-Backbone interact. energy: -0.461 local terms energy: -147.728416 where: bonds (distance) C4'-P energy: -31.931 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -40.933 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -440.782137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.782137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.972411 (E_RNA) where: Base-Base interactions energy: -301.326 where: short stacking energy: -128.320 Base-Backbone interact. energy: -0.201 local terms energy: -139.444700 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -35.433 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -388.347820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.347820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.458013 (E_RNA) where: Base-Base interactions energy: -248.426 where: short stacking energy: -110.470 Base-Backbone interact. energy: -0.053 local terms energy: -139.979707 where: bonds (distance) C4'-P energy: -30.302 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -36.364 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -408.250824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.250824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.489144 (E_RNA) where: Base-Base interactions energy: -271.255 where: short stacking energy: -108.347 Base-Backbone interact. energy: -0.565 local terms energy: -136.669200 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -29.127 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -320.004480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.004480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.277330 (E_RNA) where: Base-Base interactions energy: -201.711 where: short stacking energy: -91.354 Base-Backbone interact. energy: 0.174 local terms energy: -118.741283 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -10.322 tors. eta vs tors. theta energy: -24.252 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: 9, replica: 7 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -351.148467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.148467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.187780 (E_RNA) where: Base-Base interactions energy: -228.069 where: short stacking energy: -99.936 Base-Backbone interact. energy: 0.458 local terms energy: -123.576875 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -26.800 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: 9 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -284.956277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.956277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.992022 (E_RNA) where: Base-Base interactions energy: -184.862 where: short stacking energy: -84.579 Base-Backbone interact. energy: -0.736 local terms energy: -99.393375 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -16.534 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -14.377 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: 5 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -488.776310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.776310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.155812 (E_RNA) where: Base-Base interactions energy: -339.939 where: short stacking energy: -144.955 Base-Backbone interact. energy: -0.210 local terms energy: -149.006647 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -39.668 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -481.064611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.064611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.458472 (E_RNA) where: Base-Base interactions energy: -328.653 where: short stacking energy: -157.048 Base-Backbone interact. energy: -0.205 local terms energy: -152.599545 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -42.134 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -452.553698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.553698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.043631 (E_RNA) where: Base-Base interactions energy: -298.217 where: short stacking energy: -132.980 Base-Backbone interact. energy: 2.951 local terms energy: -157.778288 where: bonds (distance) C4'-P energy: -32.738 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -37.205 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: 4, replica: 6 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -446.385280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.385280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.484614 (E_RNA) where: Base-Base interactions energy: -294.392 where: short stacking energy: -131.556 Base-Backbone interact. energy: -0.672 local terms energy: -151.421413 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -37.582 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -440.019764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.019764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.172811 (E_RNA) where: Base-Base interactions energy: -298.563 where: short stacking energy: -130.435 Base-Backbone interact. energy: -0.176 local terms energy: -141.433283 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -41.838 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: 8 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -398.884552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.884552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.946993 (E_RNA) where: Base-Base interactions energy: -256.371 where: short stacking energy: -112.688 Base-Backbone interact. energy: -0.413 local terms energy: -142.162948 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -33.507 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -430.956934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.956934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.118864 (E_RNA) where: Base-Base interactions energy: -292.790 where: short stacking energy: -136.804 Base-Backbone interact. energy: -0.140 local terms energy: -138.188190 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -38.824 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: 4 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -310.858938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.858938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.122398 (E_RNA) where: Base-Base interactions energy: -202.891 where: short stacking energy: -92.648 Base-Backbone interact. energy: -0.412 local terms energy: -107.819517 where: bonds (distance) C4'-P energy: -15.300 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -17.205 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: 9, replica: 7 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -341.733306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.733306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.814604 (E_RNA) where: Base-Base interactions energy: -230.570 where: short stacking energy: -102.267 Base-Backbone interact. energy: -0.594 local terms energy: -110.650854 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -20.993 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -294.966704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.966704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.683135 (E_RNA) where: Base-Base interactions energy: -195.938 where: short stacking energy: -91.584 Base-Backbone interact. energy: 0.688 local terms energy: -100.432987 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -12.036 flat angles C4'-P-C4' energy: -19.212 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -20.309 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -489.714584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.714584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.823568 (E_RNA) where: Base-Base interactions energy: -330.434 where: short stacking energy: -144.665 Base-Backbone interact. energy: -0.158 local terms energy: -159.230874 where: bonds (distance) C4'-P energy: -32.178 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -40.197 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: 2 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -471.162581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.162581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.370390 (E_RNA) where: Base-Base interactions energy: -311.764 where: short stacking energy: -145.104 Base-Backbone interact. energy: -1.058 local terms energy: -158.548441 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -32.188 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -44.632 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -468.209015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.209015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.295995 (E_RNA) where: Base-Base interactions energy: -296.679 where: short stacking energy: -131.275 Base-Backbone interact. energy: -0.016 local terms energy: -171.600364 where: bonds (distance) C4'-P energy: -33.414 bonds (distance) P-C4' energy: -34.366 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -46.509 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: 6 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -435.435008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.435008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.550120 (E_RNA) where: Base-Base interactions energy: -288.887 where: short stacking energy: -122.563 Base-Backbone interact. energy: -0.790 local terms energy: -145.873008 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -37.587 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -432.844605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.844605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.960847 (E_RNA) where: Base-Base interactions energy: -285.773 where: short stacking energy: -125.392 Base-Backbone interact. energy: -0.387 local terms energy: -146.800335 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -31.332 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -41.831 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -422.741476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.741476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.456462 (E_RNA) where: Base-Base interactions energy: -284.687 where: short stacking energy: -131.618 Base-Backbone interact. energy: 0.367 local terms energy: -139.136580 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -41.635 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -376.540830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.540830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.941710 (E_RNA) where: Base-Base interactions energy: -257.924 where: short stacking energy: -109.078 Base-Backbone interact. energy: -0.173 local terms energy: -118.844823 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -9.700 tors. eta vs tors. theta energy: -29.448 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -325.236242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.236242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.385550 (E_RNA) where: Base-Base interactions energy: -216.013 where: short stacking energy: -87.780 Base-Backbone interact. energy: -0.363 local terms energy: -109.009524 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -24.043 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: 7 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -316.406035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.406035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.898869 (E_RNA) where: Base-Base interactions energy: -198.759 where: short stacking energy: -90.544 Base-Backbone interact. energy: -0.203 local terms energy: -117.937385 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -21.071 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -291.192602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.192602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.709656 (E_RNA) where: Base-Base interactions energy: -179.197 where: short stacking energy: -85.583 Base-Backbone interact. energy: -0.263 local terms energy: -112.250397 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -22.752 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -19.924 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -472.182313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.182313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.590452 (E_RNA) where: Base-Base interactions energy: -308.091 where: short stacking energy: -143.955 Base-Backbone interact. energy: -1.189 local terms energy: -163.311101 where: bonds (distance) C4'-P energy: -34.778 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -44.670 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: 2 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -458.627396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.627396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.421130 (E_RNA) where: Base-Base interactions energy: -309.718 where: short stacking energy: -131.389 Base-Backbone interact. energy: -0.382 local terms energy: -149.320704 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -42.318 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -447.695602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.695602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.091008 (E_RNA) where: Base-Base interactions energy: -300.823 where: short stacking energy: -132.579 Base-Backbone interact. energy: -0.663 local terms energy: -146.604984 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -32.874 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -40.385 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -438.107728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.107728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.165493 (E_RNA) where: Base-Base interactions energy: -300.045 where: short stacking energy: -131.255 Base-Backbone interact. energy: -0.007 local terms energy: -138.114220 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -33.451 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: 1 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -417.279325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.279325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.334799 (E_RNA) where: Base-Base interactions energy: -273.614 where: short stacking energy: -121.659 Base-Backbone interact. energy: 0.122 local terms energy: -143.842936 where: bonds (distance) C4'-P energy: -30.777 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -31.617 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: 418 Temperature: 1.150000 Total energy: -448.010524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.010524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.088203 (E_RNA) where: Base-Base interactions energy: -295.085 where: short stacking energy: -133.546 Base-Backbone interact. energy: -0.074 local terms energy: -153.928970 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -45.999 Dist. restrs. and SS energy: 1.078 (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: 418 Temperature: 1.200000 Total energy: -387.693212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.693212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.763150 (E_RNA) where: Base-Base interactions energy: -254.886 where: short stacking energy: -106.570 Base-Backbone interact. energy: -0.384 local terms energy: -132.492848 where: bonds (distance) C4'-P energy: -31.084 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -27.661 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: 4 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -316.417315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.417315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.421084 (E_RNA) where: Base-Base interactions energy: -218.691 where: short stacking energy: -89.970 Base-Backbone interact. energy: 0.738 local terms energy: -98.468002 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -18.538 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -17.892 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -293.149467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.149467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.232717 (E_RNA) where: Base-Base interactions energy: -183.883 where: short stacking energy: -82.938 Base-Backbone interact. energy: -0.336 local terms energy: -109.012919 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -7.387 tors. eta vs tors. theta energy: -20.760 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: 7 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -291.474789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.474789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.556227 (E_RNA) where: Base-Base interactions energy: -186.257 where: short stacking energy: -85.941 Base-Backbone interact. energy: -0.120 local terms energy: -105.179514 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -19.476 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -487.610840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.610840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.842536 (E_RNA) where: Base-Base interactions energy: -329.677 where: short stacking energy: -151.453 Base-Backbone interact. energy: -0.580 local terms energy: -157.585872 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -47.092 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -458.676726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.676726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.893630 (E_RNA) where: Base-Base interactions energy: -305.859 where: short stacking energy: -134.107 Base-Backbone interact. energy: 0.504 local terms energy: -153.538451 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -35.116 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -37.770 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: 2 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -452.563272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.563272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.605248 (E_RNA) where: Base-Base interactions energy: -303.224 where: short stacking energy: -123.799 Base-Backbone interact. energy: -0.180 local terms energy: -149.201213 where: bonds (distance) C4'-P energy: -31.552 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -35.761 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: 1 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -433.292525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.292525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.328790 (E_RNA) where: Base-Base interactions energy: -278.877 where: short stacking energy: -120.635 Base-Backbone interact. energy: -0.272 local terms energy: -154.180218 where: bonds (distance) C4'-P energy: -32.097 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -36.036 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: 10 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -437.770255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.770255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.005988 (E_RNA) where: Base-Base interactions energy: -301.081 where: short stacking energy: -121.323 Base-Backbone interact. energy: 1.337 local terms energy: -138.262553 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -32.096 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -32.986 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: 3 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -435.641128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.641128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.971529 (E_RNA) where: Base-Base interactions energy: -301.323 where: short stacking energy: -127.804 Base-Backbone interact. energy: -0.804 local terms energy: -133.844161 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -37.978 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: 8 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -353.653383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.653383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.798965 (E_RNA) where: Base-Base interactions energy: -220.405 where: short stacking energy: -90.215 Base-Backbone interact. energy: -0.593 local terms energy: -132.801445 where: bonds (distance) C4'-P energy: -32.180 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -26.945 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -342.914859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.914859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.995044 (E_RNA) where: Base-Base interactions energy: -221.247 where: short stacking energy: -103.037 Base-Backbone interact. energy: -0.329 local terms energy: -121.419288 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -32.681 flat angles C4'-P-C4' energy: -17.657 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -29.797 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: 4 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -304.258646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.258646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.881860 (E_RNA) where: Base-Base interactions energy: -180.621 where: short stacking energy: -69.813 Base-Backbone interact. energy: -1.144 local terms energy: -123.116955 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -19.194 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: 419 Temperature: 1.350000 Total energy: -303.648669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.648669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.055718 (E_RNA) where: Base-Base interactions energy: -193.693 where: short stacking energy: -85.656 Base-Backbone interact. energy: -0.300 local terms energy: -110.062646 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -17.284 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -473.440780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.440780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.728178 (E_RNA) where: Base-Base interactions energy: -312.399 where: short stacking energy: -136.182 Base-Backbone interact. energy: -0.010 local terms energy: -161.319201 where: bonds (distance) C4'-P energy: -30.820 bonds (distance) P-C4' energy: -32.246 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -40.375 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -474.992707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.992707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.631064 (E_RNA) where: Base-Base interactions energy: -310.157 where: short stacking energy: -138.973 Base-Backbone interact. energy: 1.075 local terms energy: -166.549549 where: bonds (distance) C4'-P energy: -31.229 bonds (distance) P-C4' energy: -34.901 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -46.960 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: 3, replica: 1 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -449.282920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.282920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.332763 (E_RNA) where: Base-Base interactions energy: -302.296 where: short stacking energy: -134.111 Base-Backbone interact. energy: 0.226 local terms energy: -147.262960 where: bonds (distance) C4'-P energy: -31.916 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -35.130 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -432.345536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.345536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.709571 (E_RNA) where: Base-Base interactions energy: -281.387 where: short stacking energy: -118.933 Base-Backbone interact. energy: -0.343 local terms energy: -150.979782 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -31.588 flat angles C4'-P-C4' energy: -36.008 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -38.614 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -423.042907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.042907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.622319 (E_RNA) where: Base-Base interactions energy: -282.411 where: short stacking energy: -119.741 Base-Backbone interact. energy: -0.311 local terms energy: -140.900330 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -34.160 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -32.504 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -427.256301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.256301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.919126 (E_RNA) where: Base-Base interactions energy: -291.288 where: short stacking energy: -120.595 Base-Backbone interact. energy: -0.159 local terms energy: -136.472174 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -30.497 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -31.826 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -386.453446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.453446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.925680 (E_RNA) where: Base-Base interactions energy: -246.893 where: short stacking energy: -105.944 Base-Backbone interact. energy: -0.516 local terms energy: -139.516641 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -33.802 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -353.399026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.399026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.692722 (E_RNA) where: Base-Base interactions energy: -222.638 where: short stacking energy: -103.249 Base-Backbone interact. energy: -0.553 local terms energy: -130.501505 where: bonds (distance) C4'-P energy: -32.867 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -26.034 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: 9, replica: 7 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -295.818086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.818086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.946236 (E_RNA) where: Base-Base interactions energy: -180.528 where: short stacking energy: -78.882 Base-Backbone interact. energy: -1.109 local terms energy: -114.309451 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -9.179 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -283.445289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.445289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.576553 (E_RNA) where: Base-Base interactions energy: -173.034 where: short stacking energy: -77.383 Base-Backbone interact. energy: -0.401 local terms energy: -110.141179 where: bonds (distance) C4'-P energy: -30.187 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -17.408 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: 6 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -460.663825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.663825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.105486 (E_RNA) where: Base-Base interactions energy: -312.473 where: short stacking energy: -139.682 Base-Backbone interact. energy: -0.745 local terms energy: -147.887385 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -30.792 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -40.367 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: 2, replica: 5 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -463.991556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.991556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.406919 (E_RNA) where: Base-Base interactions energy: -313.913 where: short stacking energy: -138.676 Base-Backbone interact. energy: -0.056 local terms energy: -150.437427 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -37.386 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -40.422 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -456.432637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.432637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.520971 (E_RNA) where: Base-Base interactions energy: -296.879 where: short stacking energy: -124.553 Base-Backbone interact. energy: -0.209 local terms energy: -159.433099 where: bonds (distance) C4'-P energy: -32.417 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -35.287 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -36.340 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -452.831559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.831559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.481075 (E_RNA) where: Base-Base interactions energy: -299.273 where: short stacking energy: -131.304 Base-Backbone interact. energy: 2.089 local terms energy: -156.296971 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -36.959 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: 5, replica: 2 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -426.088320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.088320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.293044 (E_RNA) where: Base-Base interactions energy: -284.246 where: short stacking energy: -125.687 Base-Backbone interact. energy: -0.032 local terms energy: -142.015463 where: bonds (distance) C4'-P energy: -31.480 bonds (distance) P-C4' energy: -31.339 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -35.577 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -415.318580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.318580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.252748 (E_RNA) where: Base-Base interactions energy: -294.257 where: short stacking energy: -124.206 Base-Backbone interact. energy: -0.394 local terms energy: -121.601810 where: bonds (distance) C4'-P energy: -19.331 bonds (distance) P-C4' energy: -33.764 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -6.200 tors. eta vs tors. theta energy: -32.199 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -339.386713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.386713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.889245 (E_RNA) where: Base-Base interactions energy: -220.130 where: short stacking energy: -99.789 Base-Backbone interact. energy: -0.614 local terms energy: -119.144799 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -25.827 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -362.577341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.577341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.577341 (E_RNA) where: Base-Base interactions energy: -233.595 where: short stacking energy: -100.381 Base-Backbone interact. energy: 2.180 local terms energy: -131.161504 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -26.039 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: 7 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -293.175087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.175087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.348813 (E_RNA) where: Base-Base interactions energy: -185.814 where: short stacking energy: -81.748 Base-Backbone interact. energy: -0.341 local terms energy: -107.193880 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -12.021 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: 4 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -289.764277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.764277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.768209 (E_RNA) where: Base-Base interactions energy: -185.011 where: short stacking energy: -77.367 Base-Backbone interact. energy: -0.338 local terms energy: -104.419080 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -18.959 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: 5 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -473.323161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.323161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.834875 (E_RNA) where: Base-Base interactions energy: -324.632 where: short stacking energy: -136.947 Base-Backbone interact. energy: -0.009 local terms energy: -149.194072 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -40.294 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -474.442091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.442091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.779046 (E_RNA) where: Base-Base interactions energy: -317.577 where: short stacking energy: -140.310 Base-Backbone interact. energy: -0.080 local terms energy: -157.122178 where: bonds (distance) C4'-P energy: -31.678 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -35.171 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -40.878 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -468.182039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.182039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.537014 (E_RNA) where: Base-Base interactions energy: -323.704 where: short stacking energy: -132.894 Base-Backbone interact. energy: -1.223 local terms energy: -143.610527 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -34.089 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: 422 Temperature: 1.050000 Total energy: -435.277440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.277440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.401174 (E_RNA) where: Base-Base interactions energy: -289.863 where: short stacking energy: -118.083 Base-Backbone interact. energy: -0.465 local terms energy: -145.073178 where: bonds (distance) C4'-P energy: -30.148 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -32.181 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: 10 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -425.792413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.792413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.160771 (E_RNA) where: Base-Base interactions energy: -287.153 where: short stacking energy: -126.153 Base-Backbone interact. energy: 0.063 local terms energy: -139.070966 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -34.261 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -31.056 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -406.996040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.996040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.066990 (E_RNA) where: Base-Base interactions energy: -273.395 where: short stacking energy: -121.103 Base-Backbone interact. energy: -0.145 local terms energy: -133.527540 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -33.459 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -360.848484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.848484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.992348 (E_RNA) where: Base-Base interactions energy: -224.576 where: short stacking energy: -107.738 Base-Backbone interact. energy: 1.513 local terms energy: -137.929493 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -31.234 flat angles C4'-P-C4' energy: -25.496 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -33.522 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -323.276305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.276305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.493934 (E_RNA) where: Base-Base interactions energy: -206.418 where: short stacking energy: -89.052 Base-Backbone interact. energy: 0.270 local terms energy: -117.345918 where: bonds (distance) C4'-P energy: -32.636 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: -19.243 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: 4 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -313.389154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.389154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.497861 (E_RNA) where: Base-Base interactions energy: -199.227 where: short stacking energy: -87.146 Base-Backbone interact. energy: -0.229 local terms energy: -114.042127 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -7.680 tors. eta vs tors. theta energy: -19.897 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: 7 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -300.767562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.767562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.853705 (E_RNA) where: Base-Base interactions energy: -192.183 where: short stacking energy: -87.818 Base-Backbone interact. energy: -0.231 local terms energy: -108.440139 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -20.323 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -491.038460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.038460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.655010 (E_RNA) where: Base-Base interactions energy: -336.862 where: short stacking energy: -140.116 Base-Backbone interact. energy: -0.026 local terms energy: -154.766689 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -36.553 flat angles C4'-P-C4' energy: -34.197 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -35.519 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: 2, replica: 6 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -473.508971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.508971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.138000 (E_RNA) where: Base-Base interactions energy: -322.662 where: short stacking energy: -147.291 Base-Backbone interact. energy: -0.051 local terms energy: -151.424885 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -42.776 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: 3, replica: 3 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -450.000743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.000743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.671172 (E_RNA) where: Base-Base interactions energy: -302.166 where: short stacking energy: -124.552 Base-Backbone interact. energy: -0.692 local terms energy: -147.813951 where: bonds (distance) C4'-P energy: -32.458 bonds (distance) P-C4' energy: -32.444 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -36.788 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: 4, replica: 10 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -438.820994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.820994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.890785 (E_RNA) where: Base-Base interactions energy: -283.631 where: short stacking energy: -124.346 Base-Backbone interact. energy: -0.703 local terms energy: -154.556813 where: bonds (distance) C4'-P energy: -31.042 bonds (distance) P-C4' energy: -34.811 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -33.328 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -426.180622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.180622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.394747 (E_RNA) where: Base-Base interactions energy: -292.295 where: short stacking energy: -109.679 Base-Backbone interact. energy: -0.029 local terms energy: -134.070558 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -28.012 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: 423 Temperature: 1.150000 Total energy: -395.487095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.487095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.268750 (E_RNA) where: Base-Base interactions energy: -268.887 where: short stacking energy: -112.836 Base-Backbone interact. energy: -1.203 local terms energy: -126.179353 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -27.956 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: 7, replica: 2 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -396.109795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.109795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.227493 (E_RNA) where: Base-Base interactions energy: -266.264 where: short stacking energy: -126.847 Base-Backbone interact. energy: -0.261 local terms energy: -129.702499 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -8.810 tors. eta vs tors. theta energy: -34.591 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: 9 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -334.165910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.165910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.739523 (E_RNA) where: Base-Base interactions energy: -219.870 where: short stacking energy: -102.722 Base-Backbone interact. energy: -1.295 local terms energy: -113.574591 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -21.051 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -303.027258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.027258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.194553 (E_RNA) where: Base-Base interactions energy: -196.108 where: short stacking energy: -80.362 Base-Backbone interact. energy: -0.367 local terms energy: -106.719414 where: bonds (distance) C4'-P energy: -30.937 bonds (distance) P-C4' energy: -17.807 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -12.571 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -285.398995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.398995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.679083 (E_RNA) where: Base-Base interactions energy: -189.364 where: short stacking energy: -77.334 Base-Backbone interact. energy: 4.453 local terms energy: -100.767987 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -16.101 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: 1, replica: 6 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -477.365132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.365132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.805845 (E_RNA) where: Base-Base interactions energy: -316.168 where: short stacking energy: -139.421 Base-Backbone interact. energy: -0.344 local terms energy: -161.293790 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -32.106 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -38.987 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -468.817290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.817290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.543955 (E_RNA) where: Base-Base interactions energy: -314.501 where: short stacking energy: -145.530 Base-Backbone interact. energy: 0.725 local terms energy: -155.768420 where: bonds (distance) C4'-P energy: -32.785 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -42.797 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -472.893697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.893697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.198900 (E_RNA) where: Base-Base interactions energy: -326.022 where: short stacking energy: -132.606 Base-Backbone interact. energy: -1.519 local terms energy: -145.658123 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -37.901 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -445.504018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.504018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.761259 (E_RNA) where: Base-Base interactions energy: -298.339 where: short stacking energy: -125.912 Base-Backbone interact. energy: 0.271 local terms energy: -147.692750 where: bonds (distance) C4'-P energy: -30.411 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -36.797 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: 8 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -420.154454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.154454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.491398 (E_RNA) where: Base-Base interactions energy: -272.697 where: short stacking energy: -126.586 Base-Backbone interact. energy: -1.663 local terms energy: -146.131589 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -35.835 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -34.311 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -442.956598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.956598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.347323 (E_RNA) where: Base-Base interactions energy: -309.977 where: short stacking energy: -142.607 Base-Backbone interact. energy: -0.144 local terms energy: -133.226083 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -42.711 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -338.897110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.897110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.144472 (E_RNA) where: Base-Base interactions energy: -211.699 where: short stacking energy: -90.899 Base-Backbone interact. energy: 1.057 local terms energy: -128.502418 where: bonds (distance) C4'-P energy: -30.488 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -23.842 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -367.769533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.769533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.932322 (E_RNA) where: Base-Base interactions energy: -236.123 where: short stacking energy: -117.825 Base-Backbone interact. energy: -0.174 local terms energy: -131.634876 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -30.389 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: 4 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -299.744770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.744770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.843340 (E_RNA) where: Base-Base interactions energy: -193.680 where: short stacking energy: -78.195 Base-Backbone interact. energy: 1.179 local terms energy: -107.343230 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -6.675 tors. eta vs tors. theta energy: -16.586 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -305.067673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.067673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.253850 (E_RNA) where: Base-Base interactions energy: -193.258 where: short stacking energy: -90.425 Base-Backbone interact. energy: -1.116 local terms energy: -110.880085 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -24.413 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -14.867 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -486.707641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.707641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.997943 (E_RNA) where: Base-Base interactions energy: -339.066 where: short stacking energy: -142.465 Base-Backbone interact. energy: -0.638 local terms energy: -147.293901 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -37.873 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -467.816681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.816681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.126206 (E_RNA) where: Base-Base interactions energy: -313.478 where: short stacking energy: -141.235 Base-Backbone interact. energy: -0.124 local terms energy: -154.523838 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -32.680 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -44.234 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -453.351752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.351752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.889222 (E_RNA) where: Base-Base interactions energy: -305.150 where: short stacking energy: -128.583 Base-Backbone interact. energy: -0.314 local terms energy: -148.425248 where: bonds (distance) C4'-P energy: -30.174 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -39.008 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: 10 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -447.359570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.359570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.891921 (E_RNA) where: Base-Base interactions energy: -298.293 where: short stacking energy: -130.943 Base-Backbone interact. energy: 0.656 local terms energy: -150.255096 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -27.319 tors. eta vs tors. theta energy: -38.390 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: 5, replica: 8 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -387.956544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.956544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.200306 (E_RNA) where: Base-Base interactions energy: -262.002 where: short stacking energy: -108.459 Base-Backbone interact. energy: 4.329 local terms energy: -130.527355 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -13.635 tors. eta vs tors. theta energy: -32.055 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: 425 Temperature: 1.150000 Total energy: -424.160872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.160872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.324059 (E_RNA) where: Base-Base interactions energy: -283.493 where: short stacking energy: -126.930 Base-Backbone interact. energy: 0.887 local terms energy: -142.718269 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -37.271 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -331.583659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.583659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.058621 (E_RNA) where: Base-Base interactions energy: -214.024 where: short stacking energy: -101.231 Base-Backbone interact. energy: -0.163 local terms energy: -117.871508 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -18.863 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -26.821 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -339.623401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.623401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.656143 (E_RNA) where: Base-Base interactions energy: -217.121 where: short stacking energy: -99.000 Base-Backbone interact. energy: -0.625 local terms energy: -121.909754 where: bonds (distance) C4'-P energy: -17.272 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -17.607 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: 4 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -313.896242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.896242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.266277 (E_RNA) where: Base-Base interactions energy: -208.095 where: short stacking energy: -94.419 Base-Backbone interact. energy: 0.913 local terms energy: -107.084703 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -19.935 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: 425 Temperature: 1.350000 Total energy: -289.803540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.803540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.039997 (E_RNA) where: Base-Base interactions energy: -187.191 where: short stacking energy: -89.675 Base-Backbone interact. energy: -0.732 local terms energy: -102.117443 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -22.151 flat angles P-C4'-P energy: -8.302 tors. eta vs tors. theta energy: -11.243 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: 5 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -492.375040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.375040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.158797 (E_RNA) where: Base-Base interactions energy: -334.156 where: short stacking energy: -156.294 Base-Backbone interact. energy: -0.007 local terms energy: -158.995894 where: bonds (distance) C4'-P energy: -32.946 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -44.857 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -477.809633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.809633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.683830 (E_RNA) where: Base-Base interactions energy: -311.634 where: short stacking energy: -127.238 Base-Backbone interact. energy: -1.720 local terms energy: -165.330674 where: bonds (distance) C4'-P energy: -33.249 bonds (distance) P-C4' energy: -33.660 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -39.756 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -450.711515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.711515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.230190 (E_RNA) where: Base-Base interactions energy: -309.001 where: short stacking energy: -136.569 Base-Backbone interact. energy: -1.248 local terms energy: -140.981241 where: bonds (distance) C4'-P energy: -31.895 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -37.154 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: 10 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -456.787080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.787080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.975152 (E_RNA) where: Base-Base interactions energy: -310.466 where: short stacking energy: -141.667 Base-Backbone interact. energy: -0.142 local terms energy: -146.366880 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -39.100 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: 426 Temperature: 1.100000 Total energy: -451.668588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.668588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.261600 (E_RNA) where: Base-Base interactions energy: -299.755 where: short stacking energy: -140.418 Base-Backbone interact. energy: -0.644 local terms energy: -151.862557 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -43.264 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -411.884427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.884427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.026146 (E_RNA) where: Base-Base interactions energy: -265.451 where: short stacking energy: -111.342 Base-Backbone interact. energy: -0.824 local terms energy: -145.750530 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -31.626 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: 2 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -361.460567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.460567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.561549 (E_RNA) where: Base-Base interactions energy: -221.212 where: short stacking energy: -110.654 Base-Backbone interact. energy: -0.922 local terms energy: -139.428099 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -32.014 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -28.551 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -310.805783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.805783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.893241 (E_RNA) where: Base-Base interactions energy: -215.669 where: short stacking energy: -99.188 Base-Backbone interact. energy: -0.048 local terms energy: -95.175864 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -9.968 tors. eta vs tors. theta energy: -22.832 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: 4 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -297.524932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.524932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.711399 (E_RNA) where: Base-Base interactions energy: -185.591 where: short stacking energy: -90.703 Base-Backbone interact. energy: 1.477 local terms energy: -113.597208 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -13.551 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -308.875799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.875799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.083191 (E_RNA) where: Base-Base interactions energy: -200.192 where: short stacking energy: -83.819 Base-Backbone interact. energy: -0.190 local terms energy: -108.700793 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -22.102 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -22.312 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: 1, replica: 5 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -491.636075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.636075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.914059 (E_RNA) where: Base-Base interactions energy: -320.227 where: short stacking energy: -139.307 Base-Backbone interact. energy: -0.410 local terms energy: -171.277004 where: bonds (distance) C4'-P energy: -33.178 bonds (distance) P-C4' energy: -36.421 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -41.637 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -472.811374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.811374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.296933 (E_RNA) where: Base-Base interactions energy: -319.995 where: short stacking energy: -145.580 Base-Backbone interact. energy: -0.021 local terms energy: -153.281308 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -42.457 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -474.822157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.822157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.079770 (E_RNA) where: Base-Base interactions energy: -317.130 where: short stacking energy: -142.296 Base-Backbone interact. energy: -0.040 local terms energy: -157.909298 where: bonds (distance) C4'-P energy: -31.576 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -41.647 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: 4, replica: 10 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -448.821994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.821994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.042821 (E_RNA) where: Base-Base interactions energy: -312.191 where: short stacking energy: -124.317 Base-Backbone interact. energy: -0.383 local terms energy: -136.468865 where: bonds (distance) C4'-P energy: -32.565 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -29.962 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -440.430926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.430926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.851872 (E_RNA) where: Base-Base interactions energy: -293.597 where: short stacking energy: -128.404 Base-Backbone interact. energy: 0.277 local terms energy: -148.531084 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -34.391 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -33.908 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -393.046184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.046184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.082942 (E_RNA) where: Base-Base interactions energy: -256.715 where: short stacking energy: -110.729 Base-Backbone interact. energy: -0.155 local terms energy: -136.213275 where: bonds (distance) C4'-P energy: -19.016 bonds (distance) P-C4' energy: -32.816 flat angles C4'-P-C4' energy: -23.478 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -36.722 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -339.693642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.693642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.814296 (E_RNA) where: Base-Base interactions energy: -217.959 where: short stacking energy: -97.789 Base-Backbone interact. energy: -0.508 local terms energy: -121.346962 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -23.049 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: 4 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -340.977856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.977856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.099372 (E_RNA) where: Base-Base interactions energy: -218.086 where: short stacking energy: -99.580 Base-Backbone interact. energy: -0.068 local terms energy: -122.945921 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -26.905 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: 427 Temperature: 1.300000 Total energy: -309.955899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.955899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.191592 (E_RNA) where: Base-Base interactions energy: -189.324 where: short stacking energy: -86.747 Base-Backbone interact. energy: -0.232 local terms energy: -120.636039 where: bonds (distance) C4'-P energy: -29.114 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -21.807 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: 10, replica: 7 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -336.607888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.607888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.128262 (E_RNA) where: Base-Base interactions energy: -224.371 where: short stacking energy: -95.589 Base-Backbone interact. energy: -0.135 local terms energy: -112.622856 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -22.844 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -488.367893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.367893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.245666 (E_RNA) where: Base-Base interactions energy: -321.475 where: short stacking energy: -137.966 Base-Backbone interact. energy: -0.249 local terms energy: -167.521662 where: bonds (distance) C4'-P energy: -35.413 bonds (distance) P-C4' energy: -32.579 flat angles C4'-P-C4' energy: -35.074 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -39.485 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -454.471524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.471524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.765070 (E_RNA) where: Base-Base interactions energy: -300.458 where: short stacking energy: -137.071 Base-Backbone interact. energy: -0.134 local terms energy: -154.172404 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -36.453 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -43.167 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -461.972496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.972496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.145019 (E_RNA) where: Base-Base interactions energy: -305.972 where: short stacking energy: -135.811 Base-Backbone interact. energy: 1.173 local terms energy: -157.345626 where: bonds (distance) C4'-P energy: -33.783 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -38.897 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -455.847003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.847003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.182856 (E_RNA) where: Base-Base interactions energy: -313.784 where: short stacking energy: -130.429 Base-Backbone interact. energy: -1.184 local terms energy: -141.214890 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -30.953 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -437.720310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.720310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.043844 (E_RNA) where: Base-Base interactions energy: -295.657 where: short stacking energy: -132.725 Base-Backbone interact. energy: -0.406 local terms energy: -141.981287 where: bonds (distance) C4'-P energy: -31.233 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -38.625 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: 428 Temperature: 1.150000 Total energy: -403.868401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.868401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.200362 (E_RNA) where: Base-Base interactions energy: -269.007 where: short stacking energy: -108.595 Base-Backbone interact. energy: 0.075 local terms energy: -135.268261 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -31.158 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: 4 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -352.717156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.717156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.075714 (E_RNA) where: Base-Base interactions energy: -227.668 where: short stacking energy: -104.454 Base-Backbone interact. energy: -0.870 local terms energy: -124.537688 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -31.004 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -340.520217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.520217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.741362 (E_RNA) where: Base-Base interactions energy: -218.419 where: short stacking energy: -102.828 Base-Backbone interact. energy: -0.684 local terms energy: -121.638276 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -27.142 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -291.524501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.524501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.721545 (E_RNA) where: Base-Base interactions energy: -184.870 where: short stacking energy: -95.080 Base-Backbone interact. energy: -0.602 local terms energy: -106.249871 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -19.433 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: 9 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -285.133503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.133503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.076293 (E_RNA) where: Base-Base interactions energy: -186.794 where: short stacking energy: -72.039 Base-Backbone interact. energy: -0.901 local terms energy: -98.380635 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -10.376 tors. eta vs tors. theta energy: -14.000 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -491.098930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.098930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.897165 (E_RNA) where: Base-Base interactions energy: -330.438 where: short stacking energy: -139.099 Base-Backbone interact. energy: -1.516 local terms energy: -159.943749 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -34.170 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -39.514 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: 2, replica: 6 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -457.843771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.843771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.514242 (E_RNA) where: Base-Base interactions energy: -317.260 where: short stacking energy: -116.398 Base-Backbone interact. energy: -0.805 local terms energy: -140.449312 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -31.221 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: 3, replica: 3 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -458.962631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.962631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.302192 (E_RNA) where: Base-Base interactions energy: -309.082 where: short stacking energy: -139.765 Base-Backbone interact. energy: -0.377 local terms energy: -149.842635 where: bonds (distance) C4'-P energy: -31.387 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -36.447 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: 4, replica: 1 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -463.654207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.654207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.691889 (E_RNA) where: Base-Base interactions energy: -311.937 where: short stacking energy: -138.244 Base-Backbone interact. energy: -0.037 local terms energy: -152.717830 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -31.965 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -47.447 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -443.415959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.415959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.868561 (E_RNA) where: Base-Base interactions energy: -289.727 where: short stacking energy: -133.622 Base-Backbone interact. energy: -0.253 local terms energy: -153.888522 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -35.201 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -42.469 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: 6, replica: 4 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -393.139508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.139508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.207494 (E_RNA) where: Base-Base interactions energy: -260.435 where: short stacking energy: -121.890 Base-Backbone interact. energy: -0.808 local terms energy: -131.963730 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -37.445 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -404.100430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.100430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.380390 (E_RNA) where: Base-Base interactions energy: -267.764 where: short stacking energy: -122.103 Base-Backbone interact. energy: -0.281 local terms energy: -136.334585 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -23.311 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -35.043 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -364.448593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.448593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.448593 (E_RNA) where: Base-Base interactions energy: -239.432 where: short stacking energy: -116.944 Base-Backbone interact. energy: -0.642 local terms energy: -124.374733 where: bonds (distance) C4'-P energy: -14.539 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -32.711 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: 7 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -286.669177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.669177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.739451 (E_RNA) where: Base-Base interactions energy: -177.252 where: short stacking energy: -75.249 Base-Backbone interact. energy: -0.238 local terms energy: -109.249691 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -22.229 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -19.210 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: 9 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -295.540526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.540526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.596994 (E_RNA) where: Base-Base interactions energy: -175.456 where: short stacking energy: -81.574 Base-Backbone interact. energy: -0.661 local terms energy: -119.480433 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -31.733 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -19.818 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: 5 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -486.578868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.578868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.971651 (E_RNA) where: Base-Base interactions energy: -334.783 where: short stacking energy: -133.135 Base-Backbone interact. energy: -0.726 local terms energy: -151.463106 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -38.631 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -464.477830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.477830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.906028 (E_RNA) where: Base-Base interactions energy: -318.163 where: short stacking energy: -141.818 Base-Backbone interact. energy: -0.253 local terms energy: -146.490399 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -43.524 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -464.306582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.306582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.634036 (E_RNA) where: Base-Base interactions energy: -303.115 where: short stacking energy: -150.103 Base-Backbone interact. energy: -0.915 local terms energy: -160.604499 where: bonds (distance) C4'-P energy: -31.145 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -34.895 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -45.510 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: 3 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -457.417602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.417602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.660627 (E_RNA) where: Base-Base interactions energy: -313.817 where: short stacking energy: -126.190 Base-Backbone interact. energy: -0.071 local terms energy: -143.773475 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -37.806 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -437.064456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.064456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.610499 (E_RNA) where: Base-Base interactions energy: -301.439 where: short stacking energy: -130.198 Base-Backbone interact. energy: -0.047 local terms energy: -136.124655 where: bonds (distance) C4'-P energy: -34.096 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -38.137 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -366.303072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.303072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.335715 (E_RNA) where: Base-Base interactions energy: -233.655 where: short stacking energy: -93.923 Base-Backbone interact. energy: -0.147 local terms energy: -132.533064 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -28.607 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -311.550566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.550566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.655865 (E_RNA) where: Base-Base interactions energy: -193.188 where: short stacking energy: -95.311 Base-Backbone interact. energy: -2.052 local terms energy: -116.416520 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -23.036 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: 8 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -365.831823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.831823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.190687 (E_RNA) where: Base-Base interactions energy: -234.583 where: short stacking energy: -84.790 Base-Backbone interact. energy: -1.024 local terms energy: -130.584135 where: bonds (distance) C4'-P energy: -35.116 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -18.590 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -301.192451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.192451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.710959 (E_RNA) where: Base-Base interactions energy: -189.420 where: short stacking energy: -88.307 Base-Backbone interact. energy: -0.640 local terms energy: -111.650895 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -13.873 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -300.890890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.890890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.128052 (E_RNA) where: Base-Base interactions energy: -181.808 where: short stacking energy: -76.413 Base-Backbone interact. energy: -0.701 local terms energy: -118.619619 where: bonds (distance) C4'-P energy: -31.583 bonds (distance) P-C4' energy: -32.095 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -6.720 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: 5 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -476.897649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.897649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.445107 (E_RNA) where: Base-Base interactions energy: -325.187 where: short stacking energy: -129.051 Base-Backbone interact. energy: -0.310 local terms energy: -151.947603 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -31.686 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -38.635 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: 2, replica: 6 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -458.152548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.152548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.521941 (E_RNA) where: Base-Base interactions energy: -314.492 where: short stacking energy: -134.891 Base-Backbone interact. energy: -0.413 local terms energy: -143.616983 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -35.620 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -485.386383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.386383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.034497 (E_RNA) where: Base-Base interactions energy: -327.775 where: short stacking energy: -148.427 Base-Backbone interact. energy: -0.939 local terms energy: -157.321049 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -41.933 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: 4, replica: 3 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -434.963617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.963617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.046928 (E_RNA) where: Base-Base interactions energy: -291.610 where: short stacking energy: -126.959 Base-Backbone interact. energy: -0.434 local terms energy: -143.002907 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -30.712 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -433.273827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.273827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.364153 (E_RNA) where: Base-Base interactions energy: -298.171 where: short stacking energy: -130.868 Base-Backbone interact. energy: -0.182 local terms energy: -135.011081 where: bonds (distance) C4'-P energy: -30.117 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -34.103 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: 4 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -374.346222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.346222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.744279 (E_RNA) where: Base-Base interactions energy: -243.839 where: short stacking energy: -112.880 Base-Backbone interact. energy: -0.508 local terms energy: -130.397329 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -29.340 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -346.086067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.086067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.453741 (E_RNA) where: Base-Base interactions energy: -218.275 where: short stacking energy: -91.576 Base-Backbone interact. energy: -0.338 local terms energy: -127.840151 where: bonds (distance) C4'-P energy: -31.778 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -19.487 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: 9 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -354.649134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.649134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.649134 (E_RNA) where: Base-Base interactions energy: -238.768 where: short stacking energy: -113.065 Base-Backbone interact. energy: -0.785 local terms energy: -115.095353 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -28.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -324.930121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.930121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.181593 (E_RNA) where: Base-Base interactions energy: -200.153 where: short stacking energy: -82.862 Base-Backbone interact. energy: -0.291 local terms energy: -124.737703 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -20.047 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: 431 Temperature: 1.350000 Total energy: -291.639444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.639444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.760329 (E_RNA) where: Base-Base interactions energy: -171.144 where: short stacking energy: -76.247 Base-Backbone interact. energy: -0.315 local terms energy: -120.302048 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -14.255 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: 6 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -471.769408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.769408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.542665 (E_RNA) where: Base-Base interactions energy: -324.626 where: short stacking energy: -143.638 Base-Backbone interact. energy: -0.076 local terms energy: -147.840573 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -34.778 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -39.922 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -476.772155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.772155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.830701 (E_RNA) where: Base-Base interactions energy: -335.371 where: short stacking energy: -133.488 Base-Backbone interact. energy: 0.286 local terms energy: -141.745519 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -36.505 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -465.237211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.237211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.353444 (E_RNA) where: Base-Base interactions energy: -315.935 where: short stacking energy: -131.022 Base-Backbone interact. energy: -0.195 local terms energy: -149.223557 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -41.082 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -415.311607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.311607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.029768 (E_RNA) where: Base-Base interactions energy: -263.000 where: short stacking energy: -106.998 Base-Backbone interact. energy: -0.266 local terms energy: -152.764491 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -35.339 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -441.932177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.932177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.393425 (E_RNA) where: Base-Base interactions energy: -308.090 where: short stacking energy: -129.311 Base-Backbone interact. energy: 2.525 local terms energy: -136.827787 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -30.547 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -33.246 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: 4 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -378.432573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.432573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.595854 (E_RNA) where: Base-Base interactions energy: -251.698 where: short stacking energy: -104.718 Base-Backbone interact. energy: -0.549 local terms energy: -126.349330 where: bonds (distance) C4'-P energy: -27.251 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -23.629 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -353.988940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.988940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.442108 (E_RNA) where: Base-Base interactions energy: -238.423 where: short stacking energy: -103.614 Base-Backbone interact. energy: -0.972 local terms energy: -115.047510 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -19.504 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -27.397 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -358.079912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.079912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.418337 (E_RNA) where: Base-Base interactions energy: -229.981 where: short stacking energy: -104.948 Base-Backbone interact. energy: -0.227 local terms energy: -128.210110 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -27.890 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -294.026984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.026984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.293518 (E_RNA) where: Base-Base interactions energy: -200.125 where: short stacking energy: -79.565 Base-Backbone interact. energy: 0.365 local terms energy: -94.534131 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -16.491 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -10.921 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -287.529006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.529006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.808276 (E_RNA) where: Base-Base interactions energy: -184.518 where: short stacking energy: -87.015 Base-Backbone interact. energy: -0.278 local terms energy: -103.011962 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -11.744 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: 6 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -496.255999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.255999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.814870 (E_RNA) where: Base-Base interactions energy: -332.778 where: short stacking energy: -155.192 Base-Backbone interact. energy: 0.062 local terms energy: -164.098588 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -34.686 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -44.169 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: 2, replica: 5 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -466.075674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.075674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.137911 (E_RNA) where: Base-Base interactions energy: -314.128 where: short stacking energy: -138.679 Base-Backbone interact. energy: 0.413 local terms energy: -152.422959 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -38.368 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -444.692944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.692944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.957967 (E_RNA) where: Base-Base interactions energy: -294.830 where: short stacking energy: -122.476 Base-Backbone interact. energy: -0.273 local terms energy: -149.855372 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -40.769 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -455.947068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.947068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.529772 (E_RNA) where: Base-Base interactions energy: -304.725 where: short stacking energy: -138.946 Base-Backbone interact. energy: -0.439 local terms energy: -151.365675 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -40.523 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: 433 Temperature: 1.100000 Total energy: -429.094562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.094562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.145401 (E_RNA) where: Base-Base interactions energy: -297.966 where: short stacking energy: -127.061 Base-Backbone interact. energy: 0.191 local terms energy: -131.370452 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -36.415 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: 4 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -384.816573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.816573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.874997 (E_RNA) where: Base-Base interactions energy: -259.598 where: short stacking energy: -112.857 Base-Backbone interact. energy: -0.959 local terms energy: -124.317105 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -26.767 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -334.058164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.058164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.190164 (E_RNA) where: Base-Base interactions energy: -217.305 where: short stacking energy: -100.097 Base-Backbone interact. energy: 0.610 local terms energy: -117.494370 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -22.765 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: 7 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -311.177676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.177676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.304477 (E_RNA) where: Base-Base interactions energy: -189.935 where: short stacking energy: -85.449 Base-Backbone interact. energy: 0.019 local terms energy: -121.388371 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -25.476 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -301.672305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.672305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.004747 (E_RNA) where: Base-Base interactions energy: -189.390 where: short stacking energy: -75.168 Base-Backbone interact. energy: -0.149 local terms energy: -112.465696 where: bonds (distance) C4'-P energy: -32.035 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -9.439 tors. eta vs tors. theta energy: -21.513 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: 8 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -324.363754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.363754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.538347 (E_RNA) where: Base-Base interactions energy: -196.563 where: short stacking energy: -96.947 Base-Backbone interact. energy: 1.319 local terms energy: -129.294158 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -26.231 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: 6 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -484.308717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.308717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.635946 (E_RNA) where: Base-Base interactions energy: -322.711 where: short stacking energy: -134.807 Base-Backbone interact. energy: -0.294 local terms energy: -161.631146 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -32.881 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -46.567 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -467.127992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.127992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.478789 (E_RNA) where: Base-Base interactions energy: -310.284 where: short stacking energy: -143.720 Base-Backbone interact. energy: -0.015 local terms energy: -157.179775 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -42.436 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -452.843857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.843857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.220342 (E_RNA) where: Base-Base interactions energy: -302.278 where: short stacking energy: -130.215 Base-Backbone interact. energy: -0.335 local terms energy: -150.607538 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -40.479 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -440.095852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.095852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.373741 (E_RNA) where: Base-Base interactions energy: -298.283 where: short stacking energy: -122.180 Base-Backbone interact. energy: -0.151 local terms energy: -141.940534 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -34.564 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -438.401328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.401328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.460557 (E_RNA) where: Base-Base interactions energy: -283.474 where: short stacking energy: -136.231 Base-Backbone interact. energy: -0.065 local terms energy: -154.921477 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -44.980 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -413.222006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.222006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.521555 (E_RNA) where: Base-Base interactions energy: -283.572 where: short stacking energy: -121.841 Base-Backbone interact. energy: 0.712 local terms energy: -130.661789 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -36.176 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: 434 Temperature: 1.200000 Total energy: -314.796896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.796896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.979288 (E_RNA) where: Base-Base interactions energy: -198.309 where: short stacking energy: -86.131 Base-Backbone interact. energy: 0.790 local terms energy: -117.461212 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -31.286 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -17.209 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: 2 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -300.178880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.178880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.739031 (E_RNA) where: Base-Base interactions energy: -182.663 where: short stacking energy: -84.403 Base-Backbone interact. energy: -1.359 local terms energy: -117.716288 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -17.326 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -315.854678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.854678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.862149 (E_RNA) where: Base-Base interactions energy: -203.554 where: short stacking energy: -93.966 Base-Backbone interact. energy: 0.310 local terms energy: -113.618185 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -20.691 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -23.030 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: 10, replica: 9 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -306.233720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.233720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.367323 (E_RNA) where: Base-Base interactions energy: -202.323 where: short stacking energy: -89.385 Base-Backbone interact. energy: -0.401 local terms energy: -103.643141 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: -15.154 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: 6 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -492.872086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.872086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.140532 (E_RNA) where: Base-Base interactions energy: -339.868 where: short stacking energy: -148.110 Base-Backbone interact. energy: -0.671 local terms energy: -152.602021 where: bonds (distance) C4'-P energy: -31.181 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -35.352 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -37.857 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -483.716352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.716352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.396247 (E_RNA) where: Base-Base interactions energy: -323.913 where: short stacking energy: -142.858 Base-Backbone interact. energy: -0.102 local terms energy: -160.381026 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -36.108 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -42.994 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -451.009048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.009048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.324367 (E_RNA) where: Base-Base interactions energy: -304.773 where: short stacking energy: -125.109 Base-Backbone interact. energy: -0.449 local terms energy: -146.102225 where: bonds (distance) C4'-P energy: -31.907 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -40.075 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -441.026877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.026877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.104516 (E_RNA) where: Base-Base interactions energy: -300.813 where: short stacking energy: -121.443 Base-Backbone interact. energy: -0.206 local terms energy: -140.086314 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -32.442 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: 10 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -440.821536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.821536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.068927 (E_RNA) where: Base-Base interactions energy: -283.917 where: short stacking energy: -127.156 Base-Backbone interact. energy: -0.323 local terms energy: -156.828933 where: bonds (distance) C4'-P energy: -32.971 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -37.362 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: 4 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -397.788019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.788019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.344141 (E_RNA) where: Base-Base interactions energy: -257.468 where: short stacking energy: -124.113 Base-Backbone interact. energy: -0.749 local terms energy: -140.127077 where: bonds (distance) C4'-P energy: -30.744 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -31.584 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: 7 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -355.630582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.630582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.783746 (E_RNA) where: Base-Base interactions energy: -247.856 where: short stacking energy: -110.664 Base-Backbone interact. energy: -0.516 local terms energy: -107.411657 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -19.870 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -24.046 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: 8 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -310.058360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.058360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.496452 (E_RNA) where: Base-Base interactions energy: -193.153 where: short stacking energy: -95.943 Base-Backbone interact. energy: -0.404 local terms energy: -116.939126 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -20.177 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -312.233432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.233432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.285545 (E_RNA) where: Base-Base interactions energy: -194.838 where: short stacking energy: -82.383 Base-Backbone interact. energy: -0.158 local terms energy: -117.289836 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -20.181 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -291.946650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.946650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.144939 (E_RNA) where: Base-Base interactions energy: -175.487 where: short stacking energy: -75.100 Base-Backbone interact. energy: -2.077 local terms energy: -114.580672 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -14.604 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: 6 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -490.792468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.792468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.646560 (E_RNA) where: Base-Base interactions energy: -335.197 where: short stacking energy: -145.976 Base-Backbone interact. energy: -1.864 local terms energy: -154.584794 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -43.526 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -472.507478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.507478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.665242 (E_RNA) where: Base-Base interactions energy: -306.322 where: short stacking energy: -140.087 Base-Backbone interact. energy: -0.113 local terms energy: -166.230367 where: bonds (distance) C4'-P energy: -34.245 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -45.537 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: 3 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -453.562143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.562143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.744625 (E_RNA) where: Base-Base interactions energy: -309.512 where: short stacking energy: -114.357 Base-Backbone interact. energy: -2.310 local terms energy: -141.923217 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -36.224 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: 1 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -435.525130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.525130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.138593 (E_RNA) where: Base-Base interactions energy: -289.771 where: short stacking energy: -120.917 Base-Backbone interact. energy: -0.709 local terms energy: -145.658147 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -37.372 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -434.662760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.662760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.723133 (E_RNA) where: Base-Base interactions energy: -288.824 where: short stacking energy: -129.181 Base-Backbone interact. energy: -0.676 local terms energy: -145.223121 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -33.246 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -39.999 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: 436 Temperature: 1.150000 Total energy: -411.877271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.877271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.897242 (E_RNA) where: Base-Base interactions energy: -270.807 where: short stacking energy: -116.852 Base-Backbone interact. energy: 0.485 local terms energy: -141.575509 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -33.687 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: 7, replica: 7 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -350.990928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.990928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.190112 (E_RNA) where: Base-Base interactions energy: -223.241 where: short stacking energy: -107.813 Base-Backbone interact. energy: -0.242 local terms energy: -127.706792 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -26.278 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: 8 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -342.512382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.512382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.578930 (E_RNA) where: Base-Base interactions energy: -211.710 where: short stacking energy: -94.394 Base-Backbone interact. energy: -0.855 local terms energy: -130.014689 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -34.025 flat angles C4'-P-C4' energy: -23.042 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -24.756 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: 9 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -318.324234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.324234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.411277 (E_RNA) where: Base-Base interactions energy: -198.990 where: short stacking energy: -80.408 Base-Backbone interact. energy: -1.597 local terms energy: -117.824875 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -15.609 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -288.179976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.179976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.571781 (E_RNA) where: Base-Base interactions energy: -200.805 where: short stacking energy: -85.009 Base-Backbone interact. energy: -0.286 local terms energy: -87.481447 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -8.688 tors. eta vs tors. theta energy: -11.228 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: 6 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -480.837875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.837875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.187116 (E_RNA) where: Base-Base interactions energy: -322.449 where: short stacking energy: -152.234 Base-Backbone interact. energy: -0.614 local terms energy: -158.123716 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -45.681 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -472.772801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.772801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.928805 (E_RNA) where: Base-Base interactions energy: -318.310 where: short stacking energy: -128.381 Base-Backbone interact. energy: -1.037 local terms energy: -153.582256 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -40.448 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -459.830864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.830864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.063636 (E_RNA) where: Base-Base interactions energy: -321.660 where: short stacking energy: -139.288 Base-Backbone interact. energy: -0.301 local terms energy: -138.102262 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -38.569 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -452.406709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.406709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.556697 (E_RNA) where: Base-Base interactions energy: -299.282 where: short stacking energy: -132.332 Base-Backbone interact. energy: -0.977 local terms energy: -152.298119 where: bonds (distance) C4'-P energy: -31.608 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -36.445 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: 10 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -414.775588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.775588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.803447 (E_RNA) where: Base-Base interactions energy: -271.061 where: short stacking energy: -115.717 Base-Backbone interact. energy: -0.902 local terms energy: -142.840226 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -31.607 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -31.128 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -426.305046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.305046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.444768 (E_RNA) where: Base-Base interactions energy: -295.887 where: short stacking energy: -121.338 Base-Backbone interact. energy: -0.150 local terms energy: -130.407611 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -12.540 tors. eta vs tors. theta energy: -37.023 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -340.600573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.600573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.087377 (E_RNA) where: Base-Base interactions energy: -218.377 where: short stacking energy: -101.635 Base-Backbone interact. energy: -0.129 local terms energy: -122.581407 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -27.170 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -346.900351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.900351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.009522 (E_RNA) where: Base-Base interactions energy: -213.623 where: short stacking energy: -100.261 Base-Backbone interact. energy: -0.230 local terms energy: -133.156899 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -26.150 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: 8 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -305.196589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.196589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.447519 (E_RNA) where: Base-Base interactions energy: -189.628 where: short stacking energy: -79.047 Base-Backbone interact. energy: 0.909 local terms energy: -116.728991 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -15.940 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: 2 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -298.989004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.989004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.204183 (E_RNA) where: Base-Base interactions energy: -182.283 where: short stacking energy: -86.682 Base-Backbone interact. energy: 1.463 local terms energy: -118.384118 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -22.391 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: 3 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -495.920494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.920494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.421978 (E_RNA) where: Base-Base interactions energy: -346.601 where: short stacking energy: -139.036 Base-Backbone interact. energy: -1.925 local terms energy: -147.895446 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -35.750 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -461.467015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.467015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.780976 (E_RNA) where: Base-Base interactions energy: -312.721 where: short stacking energy: -124.680 Base-Backbone interact. energy: -0.222 local terms energy: -148.837658 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -41.381 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: 1 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -452.962168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.962168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.398376 (E_RNA) where: Base-Base interactions energy: -300.413 where: short stacking energy: -135.728 Base-Backbone interact. energy: -0.103 local terms energy: -152.881496 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -41.616 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -441.197405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.197405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.238822 (E_RNA) where: Base-Base interactions energy: -298.393 where: short stacking energy: -130.569 Base-Backbone interact. energy: -0.362 local terms energy: -142.484444 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -35.464 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: 438 Temperature: 1.100000 Total energy: -431.790757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.790757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.105052 (E_RNA) where: Base-Base interactions energy: -297.885 where: short stacking energy: -131.644 Base-Backbone interact. energy: -0.564 local terms energy: -133.656460 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -38.235 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: 10 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -407.412433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.412433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.445748 (E_RNA) where: Base-Base interactions energy: -281.293 where: short stacking energy: -121.132 Base-Backbone interact. energy: -0.733 local terms energy: -125.419851 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: -30.386 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -341.009985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.009985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.400316 (E_RNA) where: Base-Base interactions energy: -226.919 where: short stacking energy: -102.761 Base-Backbone interact. energy: -0.696 local terms energy: -113.785265 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -26.194 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: 8, replica: 7 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -358.726788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.726788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.510653 (E_RNA) where: Base-Base interactions energy: -229.664 where: short stacking energy: -86.108 Base-Backbone interact. energy: -0.290 local terms energy: -129.556883 where: bonds (distance) C4'-P energy: -31.906 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -24.739 Dist. restrs. and SS energy: 0.784 (S_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: 438 Temperature: 1.300000 Total energy: -313.735288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.735288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.060075 (E_RNA) where: Base-Base interactions energy: -198.297 where: short stacking energy: -94.289 Base-Backbone interact. energy: -0.399 local terms energy: -115.363872 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -30.848 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -25.920 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -286.912596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.912596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.959026 (E_RNA) where: Base-Base interactions energy: -176.327 where: short stacking energy: -76.854 Base-Backbone interact. energy: -0.126 local terms energy: -110.506291 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -19.627 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: 3 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -494.755669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.755669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.410421 (E_RNA) where: Base-Base interactions energy: -336.856 where: short stacking energy: -146.827 Base-Backbone interact. energy: -0.385 local terms energy: -158.169045 where: bonds (distance) C4'-P energy: -29.606 bonds (distance) P-C4' energy: -31.018 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -43.238 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -477.024303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.024303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.887217 (E_RNA) where: Base-Base interactions energy: -323.906 where: short stacking energy: -140.327 Base-Backbone interact. energy: -0.173 local terms energy: -153.808185 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -43.675 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -452.486936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.486936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.423887 (E_RNA) where: Base-Base interactions energy: -309.586 where: short stacking energy: -136.505 Base-Backbone interact. energy: -0.374 local terms energy: -143.464218 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -36.402 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -40.024 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -446.499617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.499617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.610932 (E_RNA) where: Base-Base interactions energy: -306.423 where: short stacking energy: -140.144 Base-Backbone interact. energy: -0.105 local terms energy: -140.083610 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -43.216 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: 5 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -438.804999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.804999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.207397 (E_RNA) where: Base-Base interactions energy: -298.454 where: short stacking energy: -122.272 Base-Backbone interact. energy: -1.094 local terms energy: -139.659640 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -37.748 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -417.209707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.209707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.497253 (E_RNA) where: Base-Base interactions energy: -285.670 where: short stacking energy: -123.386 Base-Backbone interact. energy: -0.315 local terms energy: -131.511894 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -38.325 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -341.228061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.228061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.287136 (E_RNA) where: Base-Base interactions energy: -212.438 where: short stacking energy: -97.710 Base-Backbone interact. energy: -0.067 local terms energy: -128.782765 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -24.099 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -31.557 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: 2 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -323.863858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.863858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.907132 (E_RNA) where: Base-Base interactions energy: -202.341 where: short stacking energy: -99.765 Base-Backbone interact. energy: -0.146 local terms energy: -121.420090 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -29.383 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: 7 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -308.301042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.301042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.497986 (E_RNA) where: Base-Base interactions energy: -189.371 where: short stacking energy: -91.837 Base-Backbone interact. energy: 2.299 local terms energy: -121.426073 where: bonds (distance) C4'-P energy: -32.673 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -22.529 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -21.649 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -311.043747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.043747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.699998 (E_RNA) where: Base-Base interactions energy: -205.629 where: short stacking energy: -100.981 Base-Backbone interact. energy: 1.908 local terms energy: -107.978652 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -20.464 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -23.122 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -479.431302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.431302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.903154 (E_RNA) where: Base-Base interactions energy: -319.448 where: short stacking energy: -147.997 Base-Backbone interact. energy: -0.324 local terms energy: -160.131045 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -34.197 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -42.131 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -470.932736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.932736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.526558 (E_RNA) where: Base-Base interactions energy: -313.897 where: short stacking energy: -142.234 Base-Backbone interact. energy: -0.206 local terms energy: -157.424199 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -32.883 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -46.001 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: 3, replica: 4 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -462.952067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.952067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.246007 (E_RNA) where: Base-Base interactions energy: -320.129 where: short stacking energy: -137.287 Base-Backbone interact. energy: -0.551 local terms energy: -142.566281 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -40.393 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: 1 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -453.087525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.087525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.172146 (E_RNA) where: Base-Base interactions energy: -292.241 where: short stacking energy: -131.415 Base-Backbone interact. energy: -0.218 local terms energy: -160.713344 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -35.266 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -43.963 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: 440 Temperature: 1.100000 Total energy: -447.497642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.497642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.842423 (E_RNA) where: Base-Base interactions energy: -293.713 where: short stacking energy: -133.685 Base-Backbone interact. energy: -0.087 local terms energy: -154.042514 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -35.383 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -38.438 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -404.656048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.656048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.158891 (E_RNA) where: Base-Base interactions energy: -265.149 where: short stacking energy: -122.812 Base-Backbone interact. energy: -2.136 local terms energy: -137.874033 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -35.846 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -342.176197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.176197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.311565 (E_RNA) where: Base-Base interactions energy: -226.013 where: short stacking energy: -97.900 Base-Backbone interact. energy: -1.233 local terms energy: -115.065356 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -20.750 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -22.520 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: 440 Temperature: 1.250000 Total energy: -333.711149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.711149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.090629 (E_RNA) where: Base-Base interactions energy: -214.101 where: short stacking energy: -88.104 Base-Backbone interact. energy: -0.194 local terms energy: -119.795199 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -19.560 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: 440 Temperature: 1.300000 Total energy: -313.483626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.483626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.600752 (E_RNA) where: Base-Base interactions energy: -203.095 where: short stacking energy: -91.615 Base-Backbone interact. energy: -0.274 local terms energy: -110.231780 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -17.216 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -287.471750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.471750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.831549 (E_RNA) where: Base-Base interactions energy: -173.786 where: short stacking energy: -78.568 Base-Backbone interact. energy: 2.629 local terms energy: -116.673899 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -17.984 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -479.110550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.110550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.181191 (E_RNA) where: Base-Base interactions energy: -323.612 where: short stacking energy: -145.263 Base-Backbone interact. energy: -0.422 local terms energy: -155.146613 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -34.486 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -43.242 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -478.233838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.233838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.580996 (E_RNA) where: Base-Base interactions energy: -312.517 where: short stacking energy: -138.842 Base-Backbone interact. energy: -0.080 local terms energy: -165.983661 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -33.790 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -41.232 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: 4 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -457.567015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.567015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.254719 (E_RNA) where: Base-Base interactions energy: -311.086 where: short stacking energy: -136.244 Base-Backbone interact. energy: 0.748 local terms energy: -147.916330 where: bonds (distance) C4'-P energy: -31.403 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -39.521 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -452.774550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.774550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.394172 (E_RNA) where: Base-Base interactions energy: -312.012 where: short stacking energy: -132.504 Base-Backbone interact. energy: -1.071 local terms energy: -140.310471 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -33.475 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: 1 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -445.264449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.264449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.876401 (E_RNA) where: Base-Base interactions energy: -301.362 where: short stacking energy: -138.642 Base-Backbone interact. energy: -0.217 local terms energy: -144.297314 where: bonds (distance) C4'-P energy: -30.417 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -41.113 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -394.363363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.363363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.459269 (E_RNA) where: Base-Base interactions energy: -260.425 where: short stacking energy: -114.658 Base-Backbone interact. energy: 0.711 local terms energy: -134.745429 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -33.433 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: 9 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -348.517733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.517733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.822207 (E_RNA) where: Base-Base interactions energy: -223.865 where: short stacking energy: -108.382 Base-Backbone interact. energy: 0.714 local terms energy: -125.670640 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -34.137 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -336.442065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.442065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.631462 (E_RNA) where: Base-Base interactions energy: -226.495 where: short stacking energy: -106.086 Base-Backbone interact. energy: -0.585 local terms energy: -109.551321 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -10.598 tors. eta vs tors. theta energy: -24.521 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: 8 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -329.250880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.250880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.372806 (E_RNA) where: Base-Base interactions energy: -209.216 where: short stacking energy: -103.103 Base-Backbone interact. energy: -0.324 local terms energy: -119.832811 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -27.836 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: 7 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -310.528529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.528529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.757410 (E_RNA) where: Base-Base interactions energy: -201.004 where: short stacking energy: -104.126 Base-Backbone interact. energy: -0.231 local terms energy: -109.522631 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -17.933 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -21.809 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -478.938816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.938816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.795289 (E_RNA) where: Base-Base interactions energy: -319.414 where: short stacking energy: -145.076 Base-Backbone interact. energy: -0.177 local terms energy: -160.203446 where: bonds (distance) C4'-P energy: -33.127 bonds (distance) P-C4' energy: -35.250 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -39.394 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -466.781797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.781797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.184894 (E_RNA) where: Base-Base interactions energy: -314.491 where: short stacking energy: -140.413 Base-Backbone interact. energy: -0.402 local terms energy: -152.291593 where: bonds (distance) C4'-P energy: -34.882 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -41.277 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: 3, replica: 10 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -461.983541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.983541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.820616 (E_RNA) where: Base-Base interactions energy: -316.149 where: short stacking energy: -135.259 Base-Backbone interact. energy: -0.132 local terms energy: -146.539618 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -37.659 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: 4, replica: 4 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -436.437985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.437985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.707833 (E_RNA) where: Base-Base interactions energy: -287.886 where: short stacking energy: -119.209 Base-Backbone interact. energy: 0.261 local terms energy: -149.083266 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -36.688 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -432.024540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.024540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.220839 (E_RNA) where: Base-Base interactions energy: -300.531 where: short stacking energy: -133.567 Base-Backbone interact. energy: -0.252 local terms energy: -131.437844 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -35.171 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -427.225900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.225900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.109000 (E_RNA) where: Base-Base interactions energy: -286.034 where: short stacking energy: -128.081 Base-Backbone interact. energy: -1.280 local terms energy: -140.795560 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -35.858 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -366.224820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.224820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.823095 (E_RNA) where: Base-Base interactions energy: -220.355 where: short stacking energy: -107.824 Base-Backbone interact. energy: -0.491 local terms energy: -145.977962 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -34.945 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -33.251 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -327.757222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.757222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.262126 (E_RNA) where: Base-Base interactions energy: -214.330 where: short stacking energy: -95.695 Base-Backbone interact. energy: -0.502 local terms energy: -113.430812 where: bonds (distance) C4'-P energy: -31.446 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -20.642 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -16.433 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -317.906304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.906304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.027009 (E_RNA) where: Base-Base interactions energy: -195.897 where: short stacking energy: -85.615 Base-Backbone interact. energy: -0.501 local terms energy: -121.628823 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -34.718 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -13.798 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -317.497270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.497270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.106062 (E_RNA) where: Base-Base interactions energy: -202.579 where: short stacking energy: -92.264 Base-Backbone interact. energy: 1.180 local terms energy: -116.706213 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -24.063 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: 1, replica: 6 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -481.611743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.611743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.333011 (E_RNA) where: Base-Base interactions energy: -327.618 where: short stacking energy: -136.037 Base-Backbone interact. energy: -0.787 local terms energy: -153.927927 where: bonds (distance) C4'-P energy: -33.538 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -39.537 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: 2, replica: 10 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -486.364560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.364560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.483497 (E_RNA) where: Base-Base interactions energy: -330.889 where: short stacking energy: -140.989 Base-Backbone interact. energy: 0.104 local terms energy: -155.698553 where: bonds (distance) C4'-P energy: -34.618 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -35.190 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -43.827 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: 443 Temperature: 1.000000 Total energy: -453.286784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.286784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.461485 (E_RNA) where: Base-Base interactions energy: -311.035 where: short stacking energy: -134.883 Base-Backbone interact. energy: -0.086 local terms energy: -142.340917 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -36.032 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -442.631209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.631209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.675220 (E_RNA) where: Base-Base interactions energy: -294.431 where: short stacking energy: -117.358 Base-Backbone interact. energy: -0.676 local terms energy: -147.568506 where: bonds (distance) C4'-P energy: -29.879 bonds (distance) P-C4' energy: -33.527 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -31.641 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: 4 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -431.484851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.484851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.596442 (E_RNA) where: Base-Base interactions energy: -293.217 where: short stacking energy: -109.404 Base-Backbone interact. energy: -0.038 local terms energy: -138.341703 where: bonds (distance) C4'-P energy: -31.589 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -31.903 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: 9 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -399.396585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.396585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.032051 (E_RNA) where: Base-Base interactions energy: -262.123 where: short stacking energy: -113.280 Base-Backbone interact. energy: 0.001 local terms energy: -137.909767 where: bonds (distance) C4'-P energy: -30.931 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -27.573 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -410.072695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.072695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.206922 (E_RNA) where: Base-Base interactions energy: -279.829 where: short stacking energy: -122.269 Base-Backbone interact. energy: -0.144 local terms energy: -130.233913 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -35.313 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: 7 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -365.277802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.277802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.357836 (E_RNA) where: Base-Base interactions energy: -236.123 where: short stacking energy: -91.707 Base-Backbone interact. energy: -1.495 local terms energy: -127.740155 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -20.646 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: 443 Temperature: 1.300000 Total energy: -304.356117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.356117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.403372 (E_RNA) where: Base-Base interactions energy: -200.656 where: short stacking energy: -89.992 Base-Backbone interact. energy: -1.351 local terms energy: -103.396520 where: bonds (distance) C4'-P energy: -15.160 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -18.088 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -313.967113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.967113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.230226 (E_RNA) where: Base-Base interactions energy: -196.919 where: short stacking energy: -80.436 Base-Backbone interact. energy: 0.348 local terms energy: -117.659831 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -19.191 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -468.500085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.500085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.177899 (E_RNA) where: Base-Base interactions energy: -315.505 where: short stacking energy: -144.496 Base-Backbone interact. energy: -0.207 local terms energy: -153.465660 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -34.129 flat angles C4'-P-C4' energy: -35.073 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -36.615 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: 2, replica: 6 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -473.566401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.566401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.173971 (E_RNA) where: Base-Base interactions energy: -317.956 where: short stacking energy: -135.510 Base-Backbone interact. energy: 0.587 local terms energy: -156.804967 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -36.396 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -38.353 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -437.370102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.370102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.457156 (E_RNA) where: Base-Base interactions energy: -300.816 where: short stacking energy: -122.711 Base-Backbone interact. energy: -0.787 local terms energy: -135.853599 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -32.530 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -32.680 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: 444 Temperature: 1.050000 Total energy: -439.979035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.979035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.370781 (E_RNA) where: Base-Base interactions energy: -289.478 where: short stacking energy: -126.439 Base-Backbone interact. energy: -0.274 local terms energy: -150.618175 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -35.417 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -34.947 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: 5, replica: 4 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -425.911224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.911224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.359878 (E_RNA) where: Base-Base interactions energy: -282.647 where: short stacking energy: -127.640 Base-Backbone interact. energy: -0.682 local terms energy: -143.030791 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -38.411 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -402.101472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.101472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.474215 (E_RNA) where: Base-Base interactions energy: -259.810 where: short stacking energy: -120.464 Base-Backbone interact. energy: -0.162 local terms energy: -142.502498 where: bonds (distance) C4'-P energy: -30.527 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -30.848 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -427.220973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.220973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.796607 (E_RNA) where: Base-Base interactions energy: -277.689 where: short stacking energy: -129.395 Base-Backbone interact. energy: -0.766 local terms energy: -150.341205 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -35.091 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -331.119202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.119202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.358972 (E_RNA) where: Base-Base interactions energy: -223.768 where: short stacking energy: -96.562 Base-Backbone interact. energy: 1.905 local terms energy: -109.496377 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -15.083 flat angles C4'-P-C4' energy: -23.086 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -22.836 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: 8 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -299.256021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.256021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.425749 (E_RNA) where: Base-Base interactions energy: -177.411 where: short stacking energy: -82.810 Base-Backbone interact. energy: -0.188 local terms energy: -121.826405 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -22.480 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: 2 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -307.180873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.180873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.410692 (E_RNA) where: Base-Base interactions energy: -198.896 where: short stacking energy: -92.110 Base-Backbone interact. energy: -0.369 local terms energy: -108.145968 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -21.570 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -19.178 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: 1, replica: 10 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -479.185479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.185479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.629438 (E_RNA) where: Base-Base interactions energy: -317.827 where: short stacking energy: -148.770 Base-Backbone interact. energy: -0.149 local terms energy: -161.654052 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -43.660 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: 2, replica: 6 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -479.626023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.626023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.837952 (E_RNA) where: Base-Base interactions energy: -321.990 where: short stacking energy: -144.342 Base-Backbone interact. energy: -0.059 local terms energy: -157.789366 where: bonds (distance) C4'-P energy: -32.698 bonds (distance) P-C4' energy: -32.596 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -44.011 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -444.470956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.470956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.470956 (E_RNA) where: Base-Base interactions energy: -303.522 where: short stacking energy: -125.832 Base-Backbone interact. energy: -0.824 local terms energy: -140.125225 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -31.747 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -29.622 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: 445 Temperature: 1.050000 Total energy: -436.740656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.740656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.378052 (E_RNA) where: Base-Base interactions energy: -287.623 where: short stacking energy: -125.154 Base-Backbone interact. energy: 1.551 local terms energy: -151.306206 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -33.967 flat angles C4'-P-C4' energy: -34.978 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -36.935 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -453.447766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.447766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.946042 (E_RNA) where: Base-Base interactions energy: -308.894 where: short stacking energy: -137.405 Base-Backbone interact. energy: -0.106 local terms energy: -144.946322 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -37.963 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -425.814927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.814927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.814927 (E_RNA) where: Base-Base interactions energy: -288.894 where: short stacking energy: -120.239 Base-Backbone interact. energy: -0.134 local terms energy: -136.786866 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -32.999 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -408.105219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.105219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.785197 (E_RNA) where: Base-Base interactions energy: -263.713 where: short stacking energy: -112.758 Base-Backbone interact. energy: -0.460 local terms energy: -144.612095 where: bonds (distance) C4'-P energy: -31.937 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -34.710 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -307.661504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.661504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.798121 (E_RNA) where: Base-Base interactions energy: -185.472 where: short stacking energy: -83.313 Base-Backbone interact. energy: 0.028 local terms energy: -122.353928 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -19.228 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: 9, replica: 8 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -303.789091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.789091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.132763 (E_RNA) where: Base-Base interactions energy: -177.389 where: short stacking energy: -81.545 Base-Backbone interact. energy: -0.261 local terms energy: -126.482296 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -15.436 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -313.971562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.971562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.912411 (E_RNA) where: Base-Base interactions energy: -194.555 where: short stacking energy: -85.589 Base-Backbone interact. energy: 0.172 local terms energy: -120.529380 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -26.451 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: 1, replica: 6 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -490.201774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.201774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.464285 (E_RNA) where: Base-Base interactions energy: -326.391 where: short stacking energy: -152.783 Base-Backbone interact. energy: -0.680 local terms energy: -163.393882 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -33.421 flat angles C4'-P-C4' energy: -34.656 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -48.656 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -468.446150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.446150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.765691 (E_RNA) where: Base-Base interactions energy: -307.398 where: short stacking energy: -127.947 Base-Backbone interact. energy: -0.227 local terms energy: -161.140694 where: bonds (distance) C4'-P energy: -31.153 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -35.854 flat angles P-C4'-P energy: -27.090 tors. eta vs tors. theta energy: -37.094 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -458.602783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.602783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.922054 (E_RNA) where: Base-Base interactions energy: -319.580 where: short stacking energy: -134.086 Base-Backbone interact. energy: -1.874 local terms energy: -137.467148 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -30.543 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: 4 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -443.948682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.948682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.408772 (E_RNA) where: Base-Base interactions energy: -295.349 where: short stacking energy: -115.802 Base-Backbone interact. energy: -0.208 local terms energy: -148.851446 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -31.695 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -35.990 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -430.444852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.444852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.560797 (E_RNA) where: Base-Base interactions energy: -293.168 where: short stacking energy: -117.428 Base-Backbone interact. energy: -0.467 local terms energy: -136.926206 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -32.943 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -428.767759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.767759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.968284 (E_RNA) where: Base-Base interactions energy: -301.386 where: short stacking energy: -133.914 Base-Backbone interact. energy: 0.129 local terms energy: -128.711691 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -31.989 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -394.870917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.870917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.973489 (E_RNA) where: Base-Base interactions energy: -261.174 where: short stacking energy: -115.775 Base-Backbone interact. energy: -0.094 local terms energy: -133.705509 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -31.937 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: 7 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -322.826223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.826223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.380250 (E_RNA) where: Base-Base interactions energy: -192.660 where: short stacking energy: -82.184 Base-Backbone interact. energy: -0.202 local terms energy: -130.518944 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -31.979 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -26.052 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: 9, replica: 2 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -322.797503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.797503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.298390 (E_RNA) where: Base-Base interactions energy: -209.478 where: short stacking energy: -101.487 Base-Backbone interact. energy: 0.895 local terms energy: -114.715049 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -27.907 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: 8 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -313.774535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.774535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.976023 (E_RNA) where: Base-Base interactions energy: -196.953 where: short stacking energy: -94.002 Base-Backbone interact. energy: -0.163 local terms energy: -116.860086 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -19.752 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: 1, replica: 6 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -485.461094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.461094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.060857 (E_RNA) where: Base-Base interactions energy: -318.925 where: short stacking energy: -145.599 Base-Backbone interact. energy: -0.094 local terms energy: -167.042705 where: bonds (distance) C4'-P energy: -31.918 bonds (distance) P-C4' energy: -34.267 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -43.610 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -468.659641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.659641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.398036 (E_RNA) where: Base-Base interactions energy: -320.719 where: short stacking energy: -148.598 Base-Backbone interact. energy: -0.007 local terms energy: -148.671946 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -34.449 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -39.433 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: 3, replica: 5 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -458.462581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.462581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.755265 (E_RNA) where: Base-Base interactions energy: -320.755 where: short stacking energy: -143.077 Base-Backbone interact. energy: -0.586 local terms energy: -137.413648 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -36.682 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -445.230123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.230123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.334792 (E_RNA) where: Base-Base interactions energy: -293.588 where: short stacking energy: -130.409 Base-Backbone interact. energy: -0.481 local terms energy: -151.265253 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -38.540 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: 1 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -442.152609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.152609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.928072 (E_RNA) where: Base-Base interactions energy: -295.114 where: short stacking energy: -123.316 Base-Backbone interact. energy: -0.133 local terms energy: -147.681682 where: bonds (distance) C4'-P energy: -32.139 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -35.692 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -425.670856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.670856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.091499 (E_RNA) where: Base-Base interactions energy: -282.138 where: short stacking energy: -119.844 Base-Backbone interact. energy: 0.479 local terms energy: -144.432699 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -39.710 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -402.882045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.882045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.454867 (E_RNA) where: Base-Base interactions energy: -273.157 where: short stacking energy: -126.252 Base-Backbone interact. energy: -0.035 local terms energy: -130.263003 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -34.732 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -326.165647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.165647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.692020 (E_RNA) where: Base-Base interactions energy: -206.843 where: short stacking energy: -90.738 Base-Backbone interact. energy: -0.441 local terms energy: -119.408311 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -22.479 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -293.968955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.968955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.316272 (E_RNA) where: Base-Base interactions energy: -183.041 where: short stacking energy: -84.349 Base-Backbone interact. energy: 0.129 local terms energy: -111.403374 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -18.805 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -323.184138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.184138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.514884 (E_RNA) where: Base-Base interactions energy: -206.732 where: short stacking energy: -93.221 Base-Backbone interact. energy: -0.052 local terms energy: -116.730827 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -24.687 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: 6 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -491.019472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.019472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.312575 (E_RNA) where: Base-Base interactions energy: -318.603 where: short stacking energy: -142.169 Base-Backbone interact. energy: -1.166 local terms energy: -171.543665 where: bonds (distance) C4'-P energy: -33.765 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -46.610 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -476.219974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.219974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.726835 (E_RNA) where: Base-Base interactions energy: -320.415 where: short stacking energy: -136.324 Base-Backbone interact. energy: -0.022 local terms energy: -156.289387 where: bonds (distance) C4'-P energy: -31.203 bonds (distance) P-C4' energy: -33.677 flat angles C4'-P-C4' energy: -37.756 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -36.403 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -476.823348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.823348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.070651 (E_RNA) where: Base-Base interactions energy: -312.570 where: short stacking energy: -146.913 Base-Backbone interact. energy: -0.107 local terms energy: -164.393070 where: bonds (distance) C4'-P energy: -31.615 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -45.949 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: 448 Temperature: 1.050000 Total energy: -436.200390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.200390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.493302 (E_RNA) where: Base-Base interactions energy: -303.278 where: short stacking energy: -124.077 Base-Backbone interact. energy: 1.531 local terms energy: -134.746467 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -32.490 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -422.341745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.341745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.026108 (E_RNA) where: Base-Base interactions energy: -283.764 where: short stacking energy: -124.051 Base-Backbone interact. energy: -0.476 local terms energy: -138.786444 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -34.472 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -34.532 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -427.062951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.062951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.336449 (E_RNA) where: Base-Base interactions energy: -294.664 where: short stacking energy: -118.396 Base-Backbone interact. energy: -0.422 local terms energy: -132.249861 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -29.580 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: 448 Temperature: 1.200000 Total energy: -319.477327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.477327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.796905 (E_RNA) where: Base-Base interactions energy: -211.208 where: short stacking energy: -88.901 Base-Backbone interact. energy: -0.353 local terms energy: -108.235901 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -32.531 flat angles C4'-P-C4' energy: -23.539 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -15.872 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -407.740032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.740032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.292609 (E_RNA) where: Base-Base interactions energy: -288.785 where: short stacking energy: -121.472 Base-Backbone interact. energy: -0.004 local terms energy: -119.503836 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -20.611 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: 9, replica: 8 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -348.353939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.353939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.484553 (E_RNA) where: Base-Base interactions energy: -228.993 where: short stacking energy: -102.560 Base-Backbone interact. energy: -0.132 local terms energy: -119.359064 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -27.733 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -298.363903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.363903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.488830 (E_RNA) where: Base-Base interactions energy: -195.516 where: short stacking energy: -92.659 Base-Backbone interact. energy: 0.188 local terms energy: -103.161289 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -18.448 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -493.364975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.364975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.486486 (E_RNA) where: Base-Base interactions energy: -327.200 where: short stacking energy: -156.766 Base-Backbone interact. energy: -0.178 local terms energy: -166.108908 where: bonds (distance) C4'-P energy: -33.114 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -475.848044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.848044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.095411 (E_RNA) where: Base-Base interactions energy: -315.051 where: short stacking energy: -137.252 Base-Backbone interact. energy: -0.224 local terms energy: -160.820606 where: bonds (distance) C4'-P energy: -34.054 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -42.138 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -475.592090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.592090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.760293 (E_RNA) where: Base-Base interactions energy: -321.148 where: short stacking energy: -125.057 Base-Backbone interact. energy: 2.493 local terms energy: -157.105522 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -38.923 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: 4 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -448.263071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.263071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.910050 (E_RNA) where: Base-Base interactions energy: -306.261 where: short stacking energy: -145.227 Base-Backbone interact. energy: -0.410 local terms energy: -142.238164 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -35.509 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -35.393 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -431.797858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.797858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.447768 (E_RNA) where: Base-Base interactions energy: -303.994 where: short stacking energy: -120.823 Base-Backbone interact. energy: -0.262 local terms energy: -128.191779 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -18.391 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -37.284 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: 6, replica: 1 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -418.089553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.089553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.168290 (E_RNA) where: Base-Base interactions energy: -298.199 where: short stacking energy: -128.575 Base-Backbone interact. energy: -0.422 local terms energy: -119.546517 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -29.542 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: 2 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -345.989959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.989959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.219022 (E_RNA) where: Base-Base interactions energy: -228.530 where: short stacking energy: -97.842 Base-Backbone interact. energy: 1.022 local terms energy: -118.711215 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: -30.642 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -345.489041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.489041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.664830 (E_RNA) where: Base-Base interactions energy: -238.406 where: short stacking energy: -108.684 Base-Backbone interact. energy: -0.172 local terms energy: -107.087386 where: bonds (distance) C4'-P energy: -11.344 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -26.914 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: 8 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -292.200814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.200814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.543347 (E_RNA) where: Base-Base interactions energy: -185.060 where: short stacking energy: -81.039 Base-Backbone interact. energy: -1.381 local terms energy: -106.102200 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -11.821 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: 7 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -279.113256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.113256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.755173 (E_RNA) where: Base-Base interactions energy: -171.910 where: short stacking energy: -80.009 Base-Backbone interact. energy: -0.780 local terms energy: -107.065663 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -15.986 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -17.086 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: 1, replica: 10 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -480.932394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.932394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.769056 (E_RNA) where: Base-Base interactions energy: -322.244 where: short stacking energy: -127.958 Base-Backbone interact. energy: -0.167 local terms energy: -159.358483 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -32.860 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -42.197 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -485.344398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.344398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.632242 (E_RNA) where: Base-Base interactions energy: -313.649 where: short stacking energy: -145.941 Base-Backbone interact. energy: -0.002 local terms energy: -171.981370 where: bonds (distance) C4'-P energy: -33.956 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -36.209 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -47.582 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -451.579735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.579735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.701300 (E_RNA) where: Base-Base interactions energy: -309.567 where: short stacking energy: -140.803 Base-Backbone interact. energy: 1.095 local terms energy: -143.229778 where: bonds (distance) C4'-P energy: -30.652 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -38.031 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -469.809124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.809124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.093590 (E_RNA) where: Base-Base interactions energy: -321.965 where: short stacking energy: -130.465 Base-Backbone interact. energy: -0.079 local terms energy: -148.049158 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -39.141 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -423.475342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.475342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.872727 (E_RNA) where: Base-Base interactions energy: -292.499 where: short stacking energy: -119.347 Base-Backbone interact. energy: -0.274 local terms energy: -131.099351 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -31.273 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -428.348578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.348578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.055290 (E_RNA) where: Base-Base interactions energy: -293.161 where: short stacking energy: -129.481 Base-Backbone interact. energy: -0.488 local terms energy: -135.406007 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -35.084 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -345.805296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.805296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.038230 (E_RNA) where: Base-Base interactions energy: -220.256 where: short stacking energy: -96.948 Base-Backbone interact. energy: 0.351 local terms energy: -126.133926 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -18.939 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -335.120127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.120127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.168595 (E_RNA) where: Base-Base interactions energy: -223.699 where: short stacking energy: -96.256 Base-Backbone interact. energy: -0.325 local terms energy: -111.144822 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -19.884 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -15.930 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: 8 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -319.892462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.892462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.176479 (E_RNA) where: Base-Base interactions energy: -205.991 where: short stacking energy: -86.667 Base-Backbone interact. energy: -0.553 local terms energy: -113.632371 where: bonds (distance) C4'-P energy: -32.689 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -22.809 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -22.570 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -309.801525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.801525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.420792 (E_RNA) where: Base-Base interactions energy: -195.202 where: short stacking energy: -79.116 Base-Backbone interact. energy: -1.305 local terms energy: -113.914455 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -18.952 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -20.938 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -479.132439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.132439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.048485 (E_RNA) where: Base-Base interactions energy: -317.057 where: short stacking energy: -149.702 Base-Backbone interact. energy: -0.008 local terms energy: -162.983133 where: bonds (distance) C4'-P energy: -31.872 bonds (distance) P-C4' energy: -31.942 flat angles C4'-P-C4' energy: -35.622 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -42.898 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -489.237720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.237720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.371159 (E_RNA) where: Base-Base interactions energy: -337.759 where: short stacking energy: -145.614 Base-Backbone interact. energy: -0.276 local terms energy: -151.335864 where: bonds (distance) C4'-P energy: -32.859 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -46.502 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -437.554052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.554052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.970658 (E_RNA) where: Base-Base interactions energy: -286.385 where: short stacking energy: -119.185 Base-Backbone interact. energy: 0.960 local terms energy: -152.545500 where: bonds (distance) C4'-P energy: -32.694 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -33.343 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: 4, replica: 9 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -442.586445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.586445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.141416 (E_RNA) where: Base-Base interactions energy: -295.662 where: short stacking energy: -123.655 Base-Backbone interact. energy: -0.625 local terms energy: -146.855043 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -35.808 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -35.196 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -442.192315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.192315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.702678 (E_RNA) where: Base-Base interactions energy: -306.270 where: short stacking energy: -130.689 Base-Backbone interact. energy: -0.309 local terms energy: -136.123821 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -33.065 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -427.252548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.252548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.452534 (E_RNA) where: Base-Base interactions energy: -295.312 where: short stacking energy: -125.691 Base-Backbone interact. energy: 0.030 local terms energy: -132.170465 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -37.807 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -364.314742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.314742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.466802 (E_RNA) where: Base-Base interactions energy: -230.031 where: short stacking energy: -105.513 Base-Backbone interact. energy: -0.294 local terms energy: -134.141736 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -30.960 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: 8 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -345.050132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.050132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.592158 (E_RNA) where: Base-Base interactions energy: -215.497 where: short stacking energy: -84.688 Base-Backbone interact. energy: 0.771 local terms energy: -130.866669 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -24.701 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -308.001354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.001354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.422770 (E_RNA) where: Base-Base interactions energy: -192.896 where: short stacking energy: -87.106 Base-Backbone interact. energy: -0.105 local terms energy: -115.421410 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -22.798 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -329.573023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.573023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.701159 (E_RNA) where: Base-Base interactions energy: -213.967 where: short stacking energy: -104.730 Base-Backbone interact. energy: -0.291 local terms energy: -115.443161 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -27.354 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: 6 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -492.943747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.943747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.234016 (E_RNA) where: Base-Base interactions energy: -332.669 where: short stacking energy: -154.414 Base-Backbone interact. energy: -0.945 local terms energy: -159.619926 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -31.635 flat angles C4'-P-C4' energy: -35.344 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -41.281 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -480.015708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.015708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.475446 (E_RNA) where: Base-Base interactions energy: -317.607 where: short stacking energy: -139.366 Base-Backbone interact. energy: 0.903 local terms energy: -163.771096 where: bonds (distance) C4'-P energy: -33.368 bonds (distance) P-C4' energy: -32.378 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -43.014 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: 3, replica: 9 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -463.173854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.173854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.727365 (E_RNA) where: Base-Base interactions energy: -315.257 where: short stacking energy: -144.268 Base-Backbone interact. energy: -0.318 local terms energy: -148.152198 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -35.375 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -36.407 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: 4, replica: 4 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -436.323484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.323484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.573115 (E_RNA) where: Base-Base interactions energy: -299.357 where: short stacking energy: -128.820 Base-Backbone interact. energy: -0.109 local terms energy: -137.107323 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -40.417 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: 452 Temperature: 1.100000 Total energy: -433.003940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.003940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.445184 (E_RNA) where: Base-Base interactions energy: -290.283 where: short stacking energy: -132.961 Base-Backbone interact. energy: -0.029 local terms energy: -143.133611 where: bonds (distance) C4'-P energy: -31.990 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -34.590 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -420.549143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.549143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.921799 (E_RNA) where: Base-Base interactions energy: -280.574 where: short stacking energy: -110.250 Base-Backbone interact. energy: -0.383 local terms energy: -139.964618 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -34.089 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -33.168 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -361.962826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.962826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.036530 (E_RNA) where: Base-Base interactions energy: -230.812 where: short stacking energy: -90.813 Base-Backbone interact. energy: -1.247 local terms energy: -129.977498 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -32.273 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -26.643 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: 8 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -358.564015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.564015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.667786 (E_RNA) where: Base-Base interactions energy: -235.389 where: short stacking energy: -101.221 Base-Backbone interact. energy: -0.296 local terms energy: -122.982515 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -29.089 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: 7 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -290.309695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.309695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.509437 (E_RNA) where: Base-Base interactions energy: -178.390 where: short stacking energy: -70.105 Base-Backbone interact. energy: -1.380 local terms energy: -110.738489 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -11.105 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: 2 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -290.065050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.065050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.499930 (E_RNA) where: Base-Base interactions energy: -181.612 where: short stacking energy: -88.202 Base-Backbone interact. energy: -0.166 local terms energy: -108.722645 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -16.338 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: 6 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -482.221407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.221407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.133868 (E_RNA) where: Base-Base interactions energy: -327.723 where: short stacking energy: -151.174 Base-Backbone interact. energy: -0.130 local terms energy: -155.281198 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -42.657 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -498.061150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.061150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.797386 (E_RNA) where: Base-Base interactions energy: -341.721 where: short stacking energy: -143.493 Base-Backbone interact. energy: -0.150 local terms energy: -156.926646 where: bonds (distance) C4'-P energy: -31.422 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -35.417 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -43.365 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -462.993856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.993856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.045660 (E_RNA) where: Base-Base interactions energy: -306.329 where: short stacking energy: -133.368 Base-Backbone interact. energy: 1.377 local terms energy: -158.093533 where: bonds (distance) C4'-P energy: -30.662 bonds (distance) P-C4' energy: -31.056 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -27.332 tors. eta vs tors. theta energy: -38.473 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -453.612483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.612483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.741037 (E_RNA) where: Base-Base interactions energy: -309.133 where: short stacking energy: -132.475 Base-Backbone interact. energy: -1.314 local terms energy: -143.294221 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -40.941 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: 5 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -429.066418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.066418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.138884 (E_RNA) where: Base-Base interactions energy: -293.427 where: short stacking energy: -121.598 Base-Backbone interact. energy: -0.081 local terms energy: -135.630803 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -32.565 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: 1 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -428.417394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.417394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.014110 (E_RNA) where: Base-Base interactions energy: -286.120 where: short stacking energy: -121.772 Base-Backbone interact. energy: -0.083 local terms energy: -142.810729 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -41.437 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -360.630429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.630429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.630429 (E_RNA) where: Base-Base interactions energy: -235.493 where: short stacking energy: -98.476 Base-Backbone interact. energy: -1.005 local terms energy: -124.132103 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -28.531 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: 453 Temperature: 1.250000 Total energy: -356.288797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.288797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.882455 (E_RNA) where: Base-Base interactions energy: -247.831 where: short stacking energy: -117.891 Base-Backbone interact. energy: -0.311 local terms energy: -108.740054 where: bonds (distance) C4'-P energy: -11.310 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -31.358 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -295.608402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.608402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.802249 (E_RNA) where: Base-Base interactions energy: -187.317 where: short stacking energy: -85.642 Base-Backbone interact. energy: -0.769 local terms energy: -107.716587 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -9.689 tors. eta vs tors. theta energy: -13.480 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -290.466102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.466102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.588588 (E_RNA) where: Base-Base interactions energy: -183.168 where: short stacking energy: -75.267 Base-Backbone interact. energy: -0.009 local terms energy: -107.412139 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -12.339 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: 10 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -486.001251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.001251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.354181 (E_RNA) where: Base-Base interactions energy: -332.732 where: short stacking energy: -156.077 Base-Backbone interact. energy: -0.708 local terms energy: -152.913705 where: bonds (distance) C4'-P energy: -32.407 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -43.593 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -473.943448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.943448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.129338 (E_RNA) where: Base-Base interactions energy: -326.477 where: short stacking energy: -145.239 Base-Backbone interact. energy: -1.297 local terms energy: -146.354496 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -38.647 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: 454 Temperature: 1.000000 Total energy: -462.955304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.955304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.266243 (E_RNA) where: Base-Base interactions energy: -318.973 where: short stacking energy: -135.694 Base-Backbone interact. energy: -0.126 local terms energy: -144.167227 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -43.239 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: 454 Temperature: 1.050000 Total energy: -444.991064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.991064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.598303 (E_RNA) where: Base-Base interactions energy: -303.625 where: short stacking energy: -136.832 Base-Backbone interact. energy: -1.488 local terms energy: -140.484827 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -34.246 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -449.936784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.936784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.108749 (E_RNA) where: Base-Base interactions energy: -319.672 where: short stacking energy: -135.575 Base-Backbone interact. energy: 0.531 local terms energy: -130.967195 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -33.150 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -34.276 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: 454 Temperature: 1.150000 Total energy: -430.400260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.400260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.455717 (E_RNA) where: Base-Base interactions energy: -286.050 where: short stacking energy: -124.595 Base-Backbone interact. energy: 0.410 local terms energy: -144.815342 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -39.701 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -401.910084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.910084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.251477 (E_RNA) where: Base-Base interactions energy: -271.156 where: short stacking energy: -124.830 Base-Backbone interact. energy: -0.173 local terms energy: -130.922840 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -31.928 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: 8 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -356.276986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.276986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.569589 (E_RNA) where: Base-Base interactions energy: -233.902 where: short stacking energy: -109.700 Base-Backbone interact. energy: -1.055 local terms energy: -121.613113 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -30.918 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: 2 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -359.295088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.295088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.196217 (E_RNA) where: Base-Base interactions energy: -233.615 where: short stacking energy: -97.245 Base-Backbone interact. energy: -0.154 local terms energy: -126.427005 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -30.893 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -289.340141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.340141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.813599 (E_RNA) where: Base-Base interactions energy: -192.467 where: short stacking energy: -100.728 Base-Backbone interact. energy: -0.429 local terms energy: -96.916830 where: bonds (distance) C4'-P energy: -14.224 bonds (distance) P-C4' energy: -18.391 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -22.170 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: 10 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -487.935338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.935338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.220683 (E_RNA) where: Base-Base interactions energy: -341.075 where: short stacking energy: -144.076 Base-Backbone interact. energy: 0.455 local terms energy: -147.600496 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -39.658 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -474.964327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.964327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.379486 (E_RNA) where: Base-Base interactions energy: -319.492 where: short stacking energy: -142.019 Base-Backbone interact. energy: -0.246 local terms energy: -155.641749 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -32.022 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -37.847 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -469.072852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.072852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.570456 (E_RNA) where: Base-Base interactions energy: -313.729 where: short stacking energy: -139.990 Base-Backbone interact. energy: -0.007 local terms energy: -155.834318 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -43.313 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: 455 Temperature: 1.050000 Total energy: -446.270872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.270872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.626657 (E_RNA) where: Base-Base interactions energy: -302.113 where: short stacking energy: -136.627 Base-Backbone interact. energy: -0.036 local terms energy: -144.478061 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -39.737 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: 5, replica: 1 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -450.755821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.755821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.269537 (E_RNA) where: Base-Base interactions energy: -297.495 where: short stacking energy: -134.690 Base-Backbone interact. energy: -0.630 local terms energy: -153.145109 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -44.677 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -432.813622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.813622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.657400 (E_RNA) where: Base-Base interactions energy: -295.074 where: short stacking energy: -131.545 Base-Backbone interact. energy: -0.295 local terms energy: -138.288018 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -35.319 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -384.299816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.299816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.429170 (E_RNA) where: Base-Base interactions energy: -258.316 where: short stacking energy: -112.978 Base-Backbone interact. energy: -0.240 local terms energy: -125.873467 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: -34.194 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: 455 Temperature: 1.250000 Total energy: -340.181853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.181853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.251534 (E_RNA) where: Base-Base interactions energy: -239.843 where: short stacking energy: -104.705 Base-Backbone interact. energy: 1.709 local terms energy: -102.117644 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -9.788 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -25.697 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -313.245138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.245138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.418432 (E_RNA) where: Base-Base interactions energy: -196.767 where: short stacking energy: -89.539 Base-Backbone interact. energy: -0.368 local terms energy: -116.283313 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -23.149 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -22.935 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: 7 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -307.656328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.656328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.917231 (E_RNA) where: Base-Base interactions energy: -195.334 where: short stacking energy: -72.377 Base-Backbone interact. energy: -0.273 local terms energy: -112.310537 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -23.285 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -19.730 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: 456 Temperature: 0.900000 Total energy: -501.866366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.866366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.902641 (E_RNA) where: Base-Base interactions energy: -338.697 where: short stacking energy: -139.081 Base-Backbone interact. energy: -0.718 local terms energy: -163.488182 where: bonds (distance) C4'-P energy: -32.495 bonds (distance) P-C4' energy: -34.234 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -37.369 Dist. restrs. and SS energy: 1.036 (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: 4 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -474.498055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.498055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.898937 (E_RNA) where: Base-Base interactions energy: -320.684 where: short stacking energy: -146.505 Base-Backbone interact. energy: -0.208 local terms energy: -154.006773 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -32.447 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -43.258 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -451.240471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.240471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.521608 (E_RNA) where: Base-Base interactions energy: -308.197 where: short stacking energy: -135.383 Base-Backbone interact. energy: -0.870 local terms energy: -142.455029 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -39.601 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -460.194850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.194850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.647755 (E_RNA) where: Base-Base interactions energy: -300.367 where: short stacking energy: -142.010 Base-Backbone interact. energy: -1.539 local terms energy: -158.741981 where: bonds (distance) C4'-P energy: -30.519 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -45.182 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -444.448977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.448977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.687166 (E_RNA) where: Base-Base interactions energy: -307.845 where: short stacking energy: -149.674 Base-Backbone interact. energy: -0.104 local terms energy: -136.738120 where: bonds (distance) C4'-P energy: -13.053 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -43.666 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -423.341624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.341624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.489081 (E_RNA) where: Base-Base interactions energy: -281.162 where: short stacking energy: -123.401 Base-Backbone interact. energy: -0.594 local terms energy: -141.732690 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -36.556 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: 2 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -372.600716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.600716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.847601 (E_RNA) where: Base-Base interactions energy: -229.107 where: short stacking energy: -114.846 Base-Backbone interact. energy: -0.103 local terms energy: -143.637787 where: bonds (distance) C4'-P energy: -32.949 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -31.996 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -377.177396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.177396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.310799 (E_RNA) where: Base-Base interactions energy: -252.120 where: short stacking energy: -107.847 Base-Backbone interact. energy: 1.198 local terms energy: -126.388799 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -22.861 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: 456 Temperature: 1.300000 Total energy: -315.518123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.518123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.879054 (E_RNA) where: Base-Base interactions energy: -199.896 where: short stacking energy: -83.184 Base-Backbone interact. energy: -0.601 local terms energy: -115.382860 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -20.592 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -299.020249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.020249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.307382 (E_RNA) where: Base-Base interactions energy: -198.320 where: short stacking energy: -99.896 Base-Backbone interact. energy: -0.743 local terms energy: -100.244370 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -16.604 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -22.590 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: 457 Temperature: 0.900000 Total energy: -491.702528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.702528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.134048 (E_RNA) where: Base-Base interactions energy: -337.025 where: short stacking energy: -148.624 Base-Backbone interact. energy: -1.099 local terms energy: -154.010766 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -35.334 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -47.954 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: 4 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -467.780913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.780913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.361281 (E_RNA) where: Base-Base interactions energy: -317.522 where: short stacking energy: -133.812 Base-Backbone interact. energy: -0.232 local terms energy: -150.608156 where: bonds (distance) C4'-P energy: -30.369 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -34.270 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: 3, replica: 9 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -464.268991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.268991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.880914 (E_RNA) where: Base-Base interactions energy: -306.364 where: short stacking energy: -131.336 Base-Backbone interact. energy: -1.383 local terms energy: -157.134646 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -33.251 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -39.403 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -448.078388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.078388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.482329 (E_RNA) where: Base-Base interactions energy: -288.040 where: short stacking energy: -129.483 Base-Backbone interact. energy: -0.651 local terms energy: -159.791333 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -33.424 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -27.811 tors. eta vs tors. theta energy: -40.000 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -434.882907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.882907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.030726 (E_RNA) where: Base-Base interactions energy: -300.397 where: short stacking energy: -128.531 Base-Backbone interact. energy: -0.277 local terms energy: -134.357232 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -34.634 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -412.854653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.854653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.824674 (E_RNA) where: Base-Base interactions energy: -280.270 where: short stacking energy: -135.786 Base-Backbone interact. energy: -0.106 local terms energy: -133.448396 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -18.842 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -39.549 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -378.809676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.809676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.731997 (E_RNA) where: Base-Base interactions energy: -260.143 where: short stacking energy: -118.375 Base-Backbone interact. energy: -0.086 local terms energy: -119.502892 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -37.907 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -387.993073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.993073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.223445 (E_RNA) where: Base-Base interactions energy: -274.615 where: short stacking energy: -108.133 Base-Backbone interact. energy: -0.858 local terms energy: -112.750799 where: bonds (distance) C4'-P energy: -17.485 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -26.158 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: 7 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -348.303041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.303041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.424484 (E_RNA) where: Base-Base interactions energy: -229.794 where: short stacking energy: -113.087 Base-Backbone interact. energy: -0.063 local terms energy: -118.568138 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -18.740 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -28.268 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -353.325220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.325220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.337605 (E_RNA) where: Base-Base interactions energy: -231.166 where: short stacking energy: -96.264 Base-Backbone interact. energy: -0.268 local terms energy: -121.903531 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -20.119 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -25.446 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: 10 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -493.841308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.841308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.615863 (E_RNA) where: Base-Base interactions energy: -332.747 where: short stacking energy: -147.590 Base-Backbone interact. energy: -1.138 local terms energy: -160.730423 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -33.005 flat angles C4'-P-C4' energy: -35.340 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -43.427 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -474.378083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.378083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.703390 (E_RNA) where: Base-Base interactions energy: -319.889 where: short stacking energy: -146.793 Base-Backbone interact. energy: -2.649 local terms energy: -152.166134 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -34.507 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -38.378 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: 9 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -452.065162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.065162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.337209 (E_RNA) where: Base-Base interactions energy: -308.950 where: short stacking energy: -126.465 Base-Backbone interact. energy: -1.691 local terms energy: -141.696317 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -34.618 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: 4, replica: 1 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -432.030902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.030902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.644144 (E_RNA) where: Base-Base interactions energy: -292.512 where: short stacking energy: -129.826 Base-Backbone interact. energy: -0.747 local terms energy: -139.385110 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -35.964 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -430.532463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.532463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.753776 (E_RNA) where: Base-Base interactions energy: -288.832 where: short stacking energy: -121.949 Base-Backbone interact. energy: -0.190 local terms energy: -141.732115 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -40.526 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -418.596607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.596607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.652408 (E_RNA) where: Base-Base interactions energy: -284.969 where: short stacking energy: -116.945 Base-Backbone interact. energy: -0.117 local terms energy: -133.566733 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -15.373 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -37.706 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -382.447193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.447193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.629202 (E_RNA) where: Base-Base interactions energy: -264.301 where: short stacking energy: -103.798 Base-Backbone interact. energy: -0.689 local terms energy: -117.639400 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -22.417 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -30.198 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: 2 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -346.534817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.534817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.667680 (E_RNA) where: Base-Base interactions energy: -222.975 where: short stacking energy: -105.389 Base-Backbone interact. energy: 2.117 local terms energy: -125.809676 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -32.429 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -19.377 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: 458 Temperature: 1.300000 Total energy: -331.147910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.147910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.607070 (E_RNA) where: Base-Base interactions energy: -217.716 where: short stacking energy: -97.263 Base-Backbone interact. energy: 0.155 local terms energy: -114.046038 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -24.598 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -336.651914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.651914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.205035 (E_RNA) where: Base-Base interactions energy: -230.768 where: short stacking energy: -97.996 Base-Backbone interact. energy: -0.796 local terms energy: -105.641098 where: bonds (distance) C4'-P energy: -9.354 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -25.902 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: 459 Temperature: 0.900000 Total energy: -482.534220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.534220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.929993 (E_RNA) where: Base-Base interactions energy: -323.987 where: short stacking energy: -144.565 Base-Backbone interact. energy: -0.397 local terms energy: -158.546512 where: bonds (distance) C4'-P energy: -31.475 bonds (distance) P-C4' energy: -36.137 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -44.069 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -473.832108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.832108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.356428 (E_RNA) where: Base-Base interactions energy: -319.944 where: short stacking energy: -142.865 Base-Backbone interact. energy: -0.889 local terms energy: -153.523398 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -32.973 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -41.446 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -443.028300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.028300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.380188 (E_RNA) where: Base-Base interactions energy: -288.568 where: short stacking energy: -126.543 Base-Backbone interact. energy: -0.753 local terms energy: -154.058275 where: bonds (distance) C4'-P energy: -34.012 bonds (distance) P-C4' energy: -32.838 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -38.103 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: 4, replica: 5 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -449.610322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.610322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.857238 (E_RNA) where: Base-Base interactions energy: -303.164 where: short stacking energy: -131.144 Base-Backbone interact. energy: -0.325 local terms energy: -146.367884 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -40.846 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -445.270060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.270060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.750859 (E_RNA) where: Base-Base interactions energy: -313.902 where: short stacking energy: -133.659 Base-Backbone interact. energy: -0.587 local terms energy: -131.261398 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -33.958 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -404.285367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.285367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.013172 (E_RNA) where: Base-Base interactions energy: -268.735 where: short stacking energy: -121.827 Base-Backbone interact. energy: -0.100 local terms energy: -136.178197 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -36.220 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -421.012279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.012279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.564361 (E_RNA) where: Base-Base interactions energy: -276.851 where: short stacking energy: -118.650 Base-Backbone interact. energy: 0.181 local terms energy: -144.894434 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -43.326 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -363.305194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.305194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.456036 (E_RNA) where: Base-Base interactions energy: -227.830 where: short stacking energy: -117.623 Base-Backbone interact. energy: -0.190 local terms energy: -135.436018 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -18.722 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -32.410 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: 7 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -333.818538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.818538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.586145 (E_RNA) where: Base-Base interactions energy: -217.457 where: short stacking energy: -97.297 Base-Backbone interact. energy: -0.727 local terms energy: -116.401311 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -25.453 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -25.268 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: 8 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -293.489829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.489829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.616881 (E_RNA) where: Base-Base interactions energy: -188.077 where: short stacking energy: -87.669 Base-Backbone interact. energy: -0.436 local terms energy: -105.103933 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: -21.475 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: 10 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -487.991538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.991538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.494565 (E_RNA) where: Base-Base interactions energy: -320.734 where: short stacking energy: -147.414 Base-Backbone interact. energy: -0.748 local terms energy: -167.013464 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -34.441 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -48.083 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -468.645264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.645264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.421328 (E_RNA) where: Base-Base interactions energy: -319.018 where: short stacking energy: -144.216 Base-Backbone interact. energy: -0.883 local terms energy: -149.519946 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -37.784 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: 5 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -477.736585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.736585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.169798 (E_RNA) where: Base-Base interactions energy: -322.397 where: short stacking energy: -140.963 Base-Backbone interact. energy: -1.029 local terms energy: -154.744078 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -38.697 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -449.136791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.136791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.364937 (E_RNA) where: Base-Base interactions energy: -305.828 where: short stacking energy: -128.165 Base-Backbone interact. energy: -0.385 local terms energy: -143.151491 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -39.603 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -433.335910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.335910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.457227 (E_RNA) where: Base-Base interactions energy: -301.867 where: short stacking energy: -123.266 Base-Backbone interact. energy: -0.129 local terms energy: -132.461209 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -35.530 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -433.842929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.842929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.151650 (E_RNA) where: Base-Base interactions energy: -291.288 where: short stacking energy: -133.338 Base-Backbone interact. energy: -0.304 local terms energy: -142.559650 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -36.075 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -400.331699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.331699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.429129 (E_RNA) where: Base-Base interactions energy: -268.578 where: short stacking energy: -121.185 Base-Backbone interact. energy: -0.120 local terms energy: -131.731708 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -13.570 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -37.590 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: 2 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -365.918949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.918949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.593239 (E_RNA) where: Base-Base interactions energy: -235.398 where: short stacking energy: -111.730 Base-Backbone interact. energy: 5.095 local terms energy: -136.290123 where: bonds (distance) C4'-P energy: -28.833 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -25.270 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -29.897 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -302.263680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.263680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.335359 (E_RNA) where: Base-Base interactions energy: -180.661 where: short stacking energy: -78.763 Base-Backbone interact. energy: -1.134 local terms energy: -120.540360 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -22.723 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: 460 Temperature: 1.350000 Total energy: -301.206679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.206679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.303506 (E_RNA) where: Base-Base interactions energy: -208.263 where: short stacking energy: -90.241 Base-Backbone interact. energy: 5.017 local terms energy: -98.057854 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -11.335 tors. eta vs tors. theta energy: -13.382 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -492.153498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.153498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.563570 (E_RNA) where: Base-Base interactions energy: -341.757 where: short stacking energy: -138.171 Base-Backbone interact. energy: -0.064 local terms energy: -150.742358 where: bonds (distance) C4'-P energy: -33.545 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -38.373 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -471.953655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.953655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.267451 (E_RNA) where: Base-Base interactions energy: -306.939 where: short stacking energy: -137.005 Base-Backbone interact. energy: 0.453 local terms energy: -165.781353 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -47.700 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: 5 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -461.314626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.314626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.920881 (E_RNA) where: Base-Base interactions energy: -321.135 where: short stacking energy: -144.925 Base-Backbone interact. energy: -0.859 local terms energy: -139.926959 where: bonds (distance) C4'-P energy: -31.665 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -37.504 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -443.644301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.644301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.012961 (E_RNA) where: Base-Base interactions energy: -298.778 where: short stacking energy: -135.502 Base-Backbone interact. energy: -0.952 local terms energy: -145.283501 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -39.248 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -434.747618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.747618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.176265 (E_RNA) where: Base-Base interactions energy: -282.224 where: short stacking energy: -119.858 Base-Backbone interact. energy: -0.371 local terms energy: -152.581497 where: bonds (distance) C4'-P energy: -29.152 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -36.442 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: 1 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -427.608534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.608534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.820597 (E_RNA) where: Base-Base interactions energy: -289.548 where: short stacking energy: -135.900 Base-Backbone interact. energy: -0.708 local terms energy: -137.565281 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -40.273 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -412.345649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.345649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.569466 (E_RNA) where: Base-Base interactions energy: -278.275 where: short stacking energy: -123.276 Base-Backbone interact. energy: -0.538 local terms energy: -133.755979 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -34.043 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: 461 Temperature: 1.250000 Total energy: -372.971980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.971980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.817162 (E_RNA) where: Base-Base interactions energy: -250.367 where: short stacking energy: -107.109 Base-Backbone interact. energy: -0.142 local terms energy: -123.308112 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -28.478 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -311.714626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.714626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.153763 (E_RNA) where: Base-Base interactions energy: -187.730 where: short stacking energy: -78.484 Base-Backbone interact. energy: -0.192 local terms energy: -124.231789 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -18.688 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: 7 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -294.699189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.699189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.162557 (E_RNA) where: Base-Base interactions energy: -196.388 where: short stacking energy: -90.757 Base-Backbone interact. energy: -0.441 local terms energy: -98.334047 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -31.155 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -6.336 tors. eta vs tors. theta energy: -17.699 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -496.897986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.897986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.255419 (E_RNA) where: Base-Base interactions energy: -341.574 where: short stacking energy: -134.901 Base-Backbone interact. energy: -0.325 local terms energy: -155.356060 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -33.119 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -39.250 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -478.633036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.633036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.957136 (E_RNA) where: Base-Base interactions energy: -311.994 where: short stacking energy: -137.221 Base-Backbone interact. energy: -0.423 local terms energy: -166.540742 where: bonds (distance) C4'-P energy: -31.850 bonds (distance) P-C4' energy: -33.327 flat angles C4'-P-C4' energy: -35.828 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -45.778 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -448.162141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.162141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.512326 (E_RNA) where: Base-Base interactions energy: -288.699 where: short stacking energy: -129.188 Base-Backbone interact. energy: -0.026 local terms energy: -159.787389 where: bonds (distance) C4'-P energy: -32.465 bonds (distance) P-C4' energy: -32.396 flat angles C4'-P-C4' energy: -35.499 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -35.040 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: 5 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -432.833298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.833298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.991797 (E_RNA) where: Base-Base interactions energy: -289.586 where: short stacking energy: -129.031 Base-Backbone interact. energy: 2.817 local terms energy: -146.223194 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -35.655 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -442.543029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.543029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.472325 (E_RNA) where: Base-Base interactions energy: -293.580 where: short stacking energy: -123.978 Base-Backbone interact. energy: -0.083 local terms energy: -149.809975 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -42.686 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -412.437128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.437128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.042852 (E_RNA) where: Base-Base interactions energy: -274.864 where: short stacking energy: -124.260 Base-Backbone interact. energy: -0.030 local terms energy: -138.148880 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -19.605 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -38.749 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: 6 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -410.811797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.811797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.901205 (E_RNA) where: Base-Base interactions energy: -282.566 where: short stacking energy: -106.033 Base-Backbone interact. energy: -0.022 local terms energy: -128.313195 where: bonds (distance) C4'-P energy: -33.025 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -27.470 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -373.606338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.606338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.030563 (E_RNA) where: Base-Base interactions energy: -245.936 where: short stacking energy: -107.350 Base-Backbone interact. energy: -0.444 local terms energy: -127.650270 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -31.952 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: 9, replica: 7 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -297.942065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.942065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.050832 (E_RNA) where: Base-Base interactions energy: -183.269 where: short stacking energy: -83.646 Base-Backbone interact. energy: 0.056 local terms energy: -114.838119 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -21.947 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: 8 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -298.127434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.127434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.224026 (E_RNA) where: Base-Base interactions energy: -188.143 where: short stacking energy: -86.906 Base-Backbone interact. energy: -0.312 local terms energy: -109.768866 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -23.291 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -500.173531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.173531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.978189 (E_RNA) where: Base-Base interactions energy: -335.342 where: short stacking energy: -153.479 Base-Backbone interact. energy: 0.727 local terms energy: -166.363407 where: bonds (distance) C4'-P energy: -32.976 bonds (distance) P-C4' energy: -31.663 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -43.161 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -484.095872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.095872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.286626 (E_RNA) where: Base-Base interactions energy: -329.470 where: short stacking energy: -139.484 Base-Backbone interact. energy: -0.072 local terms energy: -154.745424 where: bonds (distance) C4'-P energy: -31.152 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -39.051 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: 3 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -446.053076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.053076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.259233 (E_RNA) where: Base-Base interactions energy: -299.818 where: short stacking energy: -122.718 Base-Backbone interact. energy: -0.759 local terms energy: -145.682288 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -33.525 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -455.733800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.733800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.121853 (E_RNA) where: Base-Base interactions energy: -316.371 where: short stacking energy: -135.740 Base-Backbone interact. energy: -0.200 local terms energy: -139.550175 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -37.389 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -423.393072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.393072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.609507 (E_RNA) where: Base-Base interactions energy: -295.480 where: short stacking energy: -125.093 Base-Backbone interact. energy: -0.561 local terms energy: -127.568377 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -33.630 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: 6 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -410.101322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.101322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.152417 (E_RNA) where: Base-Base interactions energy: -260.115 where: short stacking energy: -130.489 Base-Backbone interact. energy: -0.208 local terms energy: -149.828534 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -40.896 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: 1 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -377.457713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.457713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.770257 (E_RNA) where: Base-Base interactions energy: -241.303 where: short stacking energy: -113.074 Base-Backbone interact. energy: -0.495 local terms energy: -135.972399 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -29.945 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: 2 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -366.084904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.084904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.115314 (E_RNA) where: Base-Base interactions energy: -236.434 where: short stacking energy: -98.750 Base-Backbone interact. energy: 1.755 local terms energy: -132.436463 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -32.060 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -28.518 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -310.476466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.476466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.563873 (E_RNA) where: Base-Base interactions energy: -192.341 where: short stacking energy: -87.718 Base-Backbone interact. energy: 0.838 local terms energy: -119.061088 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -26.999 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -301.878824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.878824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.110358 (E_RNA) where: Base-Base interactions energy: -214.323 where: short stacking energy: -94.847 Base-Backbone interact. energy: -0.366 local terms energy: -87.421456 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -14.012 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -9.179 tors. eta vs tors. theta energy: -17.809 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -488.512597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.512597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.575618 (E_RNA) where: Base-Base interactions energy: -334.026 where: short stacking energy: -135.289 Base-Backbone interact. energy: -0.506 local terms energy: -154.043038 where: bonds (distance) C4'-P energy: -31.668 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -37.199 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: 464 Temperature: 0.950000 Total energy: -486.801352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.801352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.109903 (E_RNA) where: Base-Base interactions energy: -331.991 where: short stacking energy: -137.424 Base-Backbone interact. energy: 0.195 local terms energy: -155.313744 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -42.209 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -455.121861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.121861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.659517 (E_RNA) where: Base-Base interactions energy: -314.625 where: short stacking energy: -124.789 Base-Backbone interact. energy: -0.196 local terms energy: -140.838065 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -30.927 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -35.752 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: 4, replica: 3 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -425.010666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.010666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.559203 (E_RNA) where: Base-Base interactions energy: -285.142 where: short stacking energy: -132.889 Base-Backbone interact. energy: -0.005 local terms energy: -141.412367 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -38.128 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -437.003950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.003950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.083426 (E_RNA) where: Base-Base interactions energy: -294.770 where: short stacking energy: -130.136 Base-Backbone interact. energy: -0.214 local terms energy: -142.099189 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -36.122 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: 5 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -419.635186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.635186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.701127 (E_RNA) where: Base-Base interactions energy: -293.058 where: short stacking energy: -129.208 Base-Backbone interact. energy: -0.154 local terms energy: -127.488899 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -42.792 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -379.247313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.247313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.486961 (E_RNA) where: Base-Base interactions energy: -254.826 where: short stacking energy: -98.215 Base-Backbone interact. energy: -1.357 local terms energy: -123.304139 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -32.020 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -27.444 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -380.907282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.907282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.543889 (E_RNA) where: Base-Base interactions energy: -266.038 where: short stacking energy: -114.667 Base-Backbone interact. energy: -0.432 local terms energy: -115.073464 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -27.018 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -311.786279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.786279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.333700 (E_RNA) where: Base-Base interactions energy: -206.805 where: short stacking energy: -85.651 Base-Backbone interact. energy: 2.762 local terms energy: -108.290983 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: -17.042 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: 10, replica: 8 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -289.834294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.834294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.014788 (E_RNA) where: Base-Base interactions energy: -178.467 where: short stacking energy: -78.498 Base-Backbone interact. energy: -0.172 local terms energy: -111.375839 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -13.287 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: 4 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -500.370050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.370050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.489272 (E_RNA) where: Base-Base interactions energy: -344.351 where: short stacking energy: -151.801 Base-Backbone interact. energy: 0.803 local terms energy: -156.941797 where: bonds (distance) C4'-P energy: -32.169 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -42.312 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -497.437986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.437986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.800626 (E_RNA) where: Base-Base interactions energy: -340.882 where: short stacking energy: -147.487 Base-Backbone interact. energy: -0.328 local terms energy: -156.590015 where: bonds (distance) C4'-P energy: -33.774 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -44.418 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -474.922825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.922825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.480315 (E_RNA) where: Base-Base interactions energy: -327.430 where: short stacking energy: -129.598 Base-Backbone interact. energy: -0.860 local terms energy: -147.189876 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -41.804 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -440.254143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.254143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.941933 (E_RNA) where: Base-Base interactions energy: -291.198 where: short stacking energy: -132.235 Base-Backbone interact. energy: -0.444 local terms energy: -149.299944 where: bonds (distance) C4'-P energy: -33.738 bonds (distance) P-C4' energy: -31.498 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -36.731 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -429.664881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.664881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.869085 (E_RNA) where: Base-Base interactions energy: -297.929 where: short stacking energy: -127.327 Base-Backbone interact. energy: -0.798 local terms energy: -131.141739 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -35.819 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -429.515791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.515791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.719693 (E_RNA) where: Base-Base interactions energy: -297.033 where: short stacking energy: -115.473 Base-Backbone interact. energy: -0.180 local terms energy: -132.507159 where: bonds (distance) C4'-P energy: -32.706 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -21.079 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -34.385 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -363.156105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.156105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.525852 (E_RNA) where: Base-Base interactions energy: -236.276 where: short stacking energy: -99.565 Base-Backbone interact. energy: -0.710 local terms energy: -126.539734 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -32.469 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -25.394 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -349.728506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.728506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.837203 (E_RNA) where: Base-Base interactions energy: -232.107 where: short stacking energy: -102.434 Base-Backbone interact. energy: -0.433 local terms energy: -117.297782 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -8.595 tors. eta vs tors. theta energy: -20.969 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: 465 Temperature: 1.300000 Total energy: -299.780445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.780445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.961513 (E_RNA) where: Base-Base interactions energy: -191.256 where: short stacking energy: -77.248 Base-Backbone interact. energy: 0.621 local terms energy: -109.326571 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -16.555 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -18.700 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: 8 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -286.243378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.243378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.383733 (E_RNA) where: Base-Base interactions energy: -178.683 where: short stacking energy: -86.766 Base-Backbone interact. energy: -0.785 local terms energy: -106.915486 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -18.084 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -21.633 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: 1, replica: 4 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -514.915237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.915237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.307586 (E_RNA) where: Base-Base interactions energy: -350.421 where: short stacking energy: -158.271 Base-Backbone interact. energy: 1.377 local terms energy: -166.264134 where: bonds (distance) C4'-P energy: -31.824 bonds (distance) P-C4' energy: -33.205 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -42.409 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -487.947176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.947176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.479502 (E_RNA) where: Base-Base interactions energy: -339.236 where: short stacking energy: -131.567 Base-Backbone interact. energy: -0.016 local terms energy: -149.227661 where: bonds (distance) C4'-P energy: -30.293 bonds (distance) P-C4' energy: -32.190 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -41.772 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: 3, replica: 9 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -460.589022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.589022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.762519 (E_RNA) where: Base-Base interactions energy: -313.861 where: short stacking energy: -142.205 Base-Backbone interact. energy: -0.279 local terms energy: -146.622467 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -39.519 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -442.863348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.863348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.430482 (E_RNA) where: Base-Base interactions energy: -310.271 where: short stacking energy: -124.407 Base-Backbone interact. energy: -0.330 local terms energy: -132.829114 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -38.166 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -428.486751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.486751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.999868 (E_RNA) where: Base-Base interactions energy: -291.107 where: short stacking energy: -116.792 Base-Backbone interact. energy: 0.026 local terms energy: -137.919023 where: bonds (distance) C4'-P energy: -28.000 bonds (distance) P-C4' energy: -34.748 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -26.823 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -424.250285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.250285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.429089 (E_RNA) where: Base-Base interactions energy: -285.491 where: short stacking energy: -123.367 Base-Backbone interact. energy: 0.067 local terms energy: -139.005250 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -37.700 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -362.300643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.300643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.633337 (E_RNA) where: Base-Base interactions energy: -240.902 where: short stacking energy: -105.326 Base-Backbone interact. energy: -0.254 local terms energy: -121.476520 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -18.810 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -22.294 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: 1 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -364.948715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.948715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.205509 (E_RNA) where: Base-Base interactions energy: -250.164 where: short stacking energy: -96.768 Base-Backbone interact. energy: -0.747 local terms energy: -114.294757 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -23.901 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -321.453629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.453629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.266211 (E_RNA) where: Base-Base interactions energy: -196.970 where: short stacking energy: -96.971 Base-Backbone interact. energy: 1.866 local terms energy: -127.162110 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -25.546 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -315.872943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.872943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.649710 (E_RNA) where: Base-Base interactions energy: -194.008 where: short stacking energy: -76.250 Base-Backbone interact. energy: -0.174 local terms energy: -122.468274 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -22.479 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -500.600527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.600527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.818453 (E_RNA) where: Base-Base interactions energy: -332.365 where: short stacking energy: -147.832 Base-Backbone interact. energy: -0.598 local terms energy: -167.855442 where: bonds (distance) C4'-P energy: -32.798 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -37.359 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -47.245 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -471.685728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.685728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.071588 (E_RNA) where: Base-Base interactions energy: -313.440 where: short stacking energy: -136.587 Base-Backbone interact. energy: -1.274 local terms energy: -157.357347 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -28.070 tors. eta vs tors. theta energy: -41.084 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -454.944756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.944756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.696029 (E_RNA) where: Base-Base interactions energy: -301.313 where: short stacking energy: -132.865 Base-Backbone interact. energy: 1.217 local terms energy: -155.600640 where: bonds (distance) C4'-P energy: -31.589 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -39.792 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: 4, replica: 6 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -457.822933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.822933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.104881 (E_RNA) where: Base-Base interactions energy: -308.556 where: short stacking energy: -128.313 Base-Backbone interact. energy: -0.711 local terms energy: -148.837951 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -35.574 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -419.566863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.566863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.967922 (E_RNA) where: Base-Base interactions energy: -288.998 where: short stacking energy: -120.580 Base-Backbone interact. energy: 1.362 local terms energy: -132.332295 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -32.612 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: 6, replica: 3 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -414.189003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.189003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.267180 (E_RNA) where: Base-Base interactions energy: -273.268 where: short stacking energy: -125.518 Base-Backbone interact. energy: -1.082 local terms energy: -139.917258 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -34.483 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: 2 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -368.004534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.004534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.095046 (E_RNA) where: Base-Base interactions energy: -246.583 where: short stacking energy: -105.135 Base-Backbone interact. energy: -1.136 local terms energy: -120.376200 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -25.412 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -26.659 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: 1 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -385.446508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.446508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.684612 (E_RNA) where: Base-Base interactions energy: -258.110 where: short stacking energy: -106.454 Base-Backbone interact. energy: -0.336 local terms energy: -127.238556 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -27.875 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -317.688563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.688563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.391120 (E_RNA) where: Base-Base interactions energy: -200.884 where: short stacking energy: -85.052 Base-Backbone interact. energy: -0.663 local terms energy: -116.843856 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -18.536 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: 8 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -289.199689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.199689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.547548 (E_RNA) where: Base-Base interactions energy: -176.738 where: short stacking energy: -77.231 Base-Backbone interact. energy: 0.317 local terms energy: -113.126613 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -13.912 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: 4 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -481.267871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.267871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.752160 (E_RNA) where: Base-Base interactions energy: -327.591 where: short stacking energy: -149.190 Base-Backbone interact. energy: -0.399 local terms energy: -153.762698 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -41.719 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: 2, replica: 9 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -496.295636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.295636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.056984 (E_RNA) where: Base-Base interactions energy: -339.443 where: short stacking energy: -137.363 Base-Backbone interact. energy: -0.371 local terms energy: -157.243229 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -35.160 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -38.860 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: 3, replica: 6 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -455.392130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.392130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.564761 (E_RNA) where: Base-Base interactions energy: -313.756 where: short stacking energy: -130.225 Base-Backbone interact. energy: -0.478 local terms energy: -142.330779 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -33.591 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -31.757 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -458.105200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.105200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.605174 (E_RNA) where: Base-Base interactions energy: -310.016 where: short stacking energy: -138.413 Base-Backbone interact. energy: -1.342 local terms energy: -147.247549 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -39.120 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: 5, replica: 5 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -441.482770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.482770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.930275 (E_RNA) where: Base-Base interactions energy: -312.272 where: short stacking energy: -124.362 Base-Backbone interact. energy: -0.244 local terms energy: -129.414621 where: bonds (distance) C4'-P energy: -29.599 bonds (distance) P-C4' energy: -15.978 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -33.624 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: 6, replica: 3 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -408.236298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.236298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.259770 (E_RNA) where: Base-Base interactions energy: -283.164 where: short stacking energy: -127.858 Base-Backbone interact. energy: 0.721 local terms energy: -125.817249 where: bonds (distance) C4'-P energy: -16.279 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -32.628 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: 468 Temperature: 1.200000 Total energy: -375.121034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.121034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.327177 (E_RNA) where: Base-Base interactions energy: -248.828 where: short stacking energy: -100.466 Base-Backbone interact. energy: 2.216 local terms energy: -128.714815 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -29.290 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: 468 Temperature: 1.250000 Total energy: -337.964492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.964492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.966500 (E_RNA) where: Base-Base interactions energy: -224.818 where: short stacking energy: -96.591 Base-Backbone interact. energy: -0.030 local terms energy: -113.118034 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -28.834 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: 7 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -314.769693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.769693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.086798 (E_RNA) where: Base-Base interactions energy: -198.543 where: short stacking energy: -96.739 Base-Backbone interact. energy: -0.426 local terms energy: -116.117993 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -22.785 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -19.387 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -320.702112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.702112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.419780 (E_RNA) where: Base-Base interactions energy: -198.096 where: short stacking energy: -89.130 Base-Backbone interact. energy: -0.339 local terms energy: -122.985182 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -20.056 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -474.418127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.418127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.666628 (E_RNA) where: Base-Base interactions energy: -313.501 where: short stacking energy: -132.060 Base-Backbone interact. energy: -0.366 local terms energy: -160.798805 where: bonds (distance) C4'-P energy: -33.837 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -40.866 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -494.346958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.346958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.041020 (E_RNA) where: Base-Base interactions energy: -334.098 where: short stacking energy: -144.046 Base-Backbone interact. energy: -0.258 local terms energy: -160.685028 where: bonds (distance) C4'-P energy: -28.377 bonds (distance) P-C4' energy: -32.300 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -45.593 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -441.958704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.958704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.235937 (E_RNA) where: Base-Base interactions energy: -303.107 where: short stacking energy: -121.614 Base-Backbone interact. energy: 0.575 local terms energy: -139.703995 where: bonds (distance) C4'-P energy: -29.110 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -37.519 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: 10 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -451.196843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.196843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.391497 (E_RNA) where: Base-Base interactions energy: -309.113 where: short stacking energy: -139.981 Base-Backbone interact. energy: -0.052 local terms energy: -142.225968 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -18.057 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -42.123 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: 469 Temperature: 1.100000 Total energy: -436.676933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.676933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.946945 (E_RNA) where: Base-Base interactions energy: -297.070 where: short stacking energy: -118.987 Base-Backbone interact. energy: 0.028 local terms energy: -139.904622 where: bonds (distance) C4'-P energy: -32.781 bonds (distance) P-C4' energy: -35.673 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -8.204 tors. eta vs tors. theta energy: -35.189 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -367.027756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.027756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.425151 (E_RNA) where: Base-Base interactions energy: -234.548 where: short stacking energy: -97.279 Base-Backbone interact. energy: -0.565 local terms energy: -132.312597 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -32.883 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: 3 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -375.196725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.196725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.344982 (E_RNA) where: Base-Base interactions energy: -253.015 where: short stacking energy: -107.768 Base-Backbone interact. energy: -0.408 local terms energy: -121.921862 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -24.768 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: 1 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -343.332231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.332231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.409472 (E_RNA) where: Base-Base interactions energy: -223.577 where: short stacking energy: -101.440 Base-Backbone interact. energy: 0.846 local terms energy: -120.678680 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -25.412 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: 9, replica: 7 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -325.526881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.526881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.075940 (E_RNA) where: Base-Base interactions energy: -204.061 where: short stacking energy: -92.377 Base-Backbone interact. energy: -0.376 local terms energy: -121.639548 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -27.573 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: 8 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -315.047647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.047647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.323499 (E_RNA) where: Base-Base interactions energy: -201.426 where: short stacking energy: -93.298 Base-Backbone interact. energy: -0.201 local terms energy: -113.696276 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -21.674 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -21.766 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -492.474127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.474127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.034079 (E_RNA) where: Base-Base interactions energy: -332.598 where: short stacking energy: -147.634 Base-Backbone interact. energy: -0.316 local terms energy: -160.119485 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -46.104 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -473.875902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.875902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.125585 (E_RNA) where: Base-Base interactions energy: -314.070 where: short stacking energy: -141.710 Base-Backbone interact. energy: -0.027 local terms energy: -161.028833 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -46.240 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -458.042742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.042742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.377133 (E_RNA) where: Base-Base interactions energy: -303.680 where: short stacking energy: -136.827 Base-Backbone interact. energy: -2.315 local terms energy: -152.382097 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -33.348 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -38.877 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: 6 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -433.886160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.886160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.172043 (E_RNA) where: Base-Base interactions energy: -299.828 where: short stacking energy: -131.002 Base-Backbone interact. energy: -0.371 local terms energy: -133.973867 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -32.905 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -429.118515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.118515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.517671 (E_RNA) where: Base-Base interactions energy: -285.896 where: short stacking energy: -126.008 Base-Backbone interact. energy: -0.191 local terms energy: -143.431176 where: bonds (distance) C4'-P energy: -32.361 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -28.961 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: 2 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -411.865928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.865928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.404778 (E_RNA) where: Base-Base interactions energy: -270.184 where: short stacking energy: -122.254 Base-Backbone interact. energy: -0.254 local terms energy: -141.967674 where: bonds (distance) C4'-P energy: -30.080 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -37.130 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: 7, replica: 1 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -370.254422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.254422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.411843 (E_RNA) where: Base-Base interactions energy: -235.536 where: short stacking energy: -104.530 Base-Backbone interact. energy: 0.482 local terms energy: -135.357863 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -31.545 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -380.558922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.558922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.791606 (E_RNA) where: Base-Base interactions energy: -262.337 where: short stacking energy: -116.664 Base-Backbone interact. energy: 1.556 local terms energy: -120.011075 where: bonds (distance) C4'-P energy: -26.651 bonds (distance) P-C4' energy: -14.248 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -33.958 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -347.762735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.762735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.330554 (E_RNA) where: Base-Base interactions energy: -229.478 where: short stacking energy: -94.829 Base-Backbone interact. energy: -0.286 local terms energy: -118.565866 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -20.237 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -23.399 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -296.201843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.201843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.277735 (E_RNA) where: Base-Base interactions energy: -187.575 where: short stacking energy: -81.757 Base-Backbone interact. energy: -0.650 local terms energy: -108.052589 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -32.095 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -19.479 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: 4 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -484.579357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.579357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.897451 (E_RNA) where: Base-Base interactions energy: -322.155 where: short stacking energy: -132.861 Base-Backbone interact. energy: -0.168 local terms energy: -162.574700 where: bonds (distance) C4'-P energy: -33.972 bonds (distance) P-C4' energy: -33.461 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -42.566 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -472.576301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.576301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.826463 (E_RNA) where: Base-Base interactions energy: -322.749 where: short stacking energy: -147.188 Base-Backbone interact. energy: -0.539 local terms energy: -149.538668 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -32.168 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -43.594 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: 10 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -449.467065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.467065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.697931 (E_RNA) where: Base-Base interactions energy: -313.879 where: short stacking energy: -133.762 Base-Backbone interact. energy: -1.519 local terms energy: -134.299915 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -34.003 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -450.410328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.410328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.527913 (E_RNA) where: Base-Base interactions energy: -302.284 where: short stacking energy: -131.134 Base-Backbone interact. energy: -1.096 local terms energy: -147.148425 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -33.121 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -34.525 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: 6 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -433.864914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.864914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.170527 (E_RNA) where: Base-Base interactions energy: -297.369 where: short stacking energy: -126.255 Base-Backbone interact. energy: -0.484 local terms energy: -136.317080 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -36.127 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -412.608109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.608109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.153267 (E_RNA) where: Base-Base interactions energy: -278.768 where: short stacking energy: -121.835 Base-Backbone interact. energy: 0.103 local terms energy: -134.488381 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -34.566 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -357.282882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.282882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.371607 (E_RNA) where: Base-Base interactions energy: -221.978 where: short stacking energy: -104.672 Base-Backbone interact. energy: -0.340 local terms energy: -135.053121 where: bonds (distance) C4'-P energy: -30.138 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -31.565 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -399.121270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.121270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.458484 (E_RNA) where: Base-Base interactions energy: -260.613 where: short stacking energy: -112.324 Base-Backbone interact. energy: -0.308 local terms energy: -138.537371 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -32.512 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -303.305719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.305719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.343785 (E_RNA) where: Base-Base interactions energy: -193.095 where: short stacking energy: -87.529 Base-Backbone interact. energy: -0.773 local terms energy: -109.475655 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -23.607 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -18.975 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: 10, replica: 8 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -291.532115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.532115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.765004 (E_RNA) where: Base-Base interactions energy: -193.972 where: short stacking energy: -76.430 Base-Backbone interact. energy: 0.306 local terms energy: -98.098554 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -16.499 flat angles P-C4'-P energy: -8.365 tors. eta vs tors. theta energy: -15.761 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: 4 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -487.369044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.369044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.465217 (E_RNA) where: Base-Base interactions energy: -324.286 where: short stacking energy: -144.176 Base-Backbone interact. energy: -0.584 local terms energy: -162.595153 where: bonds (distance) C4'-P energy: -30.691 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -41.799 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -454.207957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.207957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.509917 (E_RNA) where: Base-Base interactions energy: -296.019 where: short stacking energy: -129.006 Base-Backbone interact. energy: -0.780 local terms energy: -157.710080 where: bonds (distance) C4'-P energy: -32.902 bonds (distance) P-C4' energy: -32.072 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -38.922 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -463.119615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.119615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.813603 (E_RNA) where: Base-Base interactions energy: -310.227 where: short stacking energy: -146.414 Base-Backbone interact. energy: -1.144 local terms energy: -152.442327 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -43.293 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -440.779155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.779155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.389465 (E_RNA) where: Base-Base interactions energy: -293.421 where: short stacking energy: -119.490 Base-Backbone interact. energy: -0.776 local terms energy: -147.192415 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -36.032 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -420.706872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.706872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.854828 (E_RNA) where: Base-Base interactions energy: -286.947 where: short stacking energy: -128.190 Base-Backbone interact. energy: -0.446 local terms energy: -133.461746 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -34.483 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -32.825 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: 472 Temperature: 1.150000 Total energy: -386.625482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.625482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.700188 (E_RNA) where: Base-Base interactions energy: -252.770 where: short stacking energy: -123.980 Base-Backbone interact. energy: 0.378 local terms energy: -135.307968 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -28.260 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -392.429818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.429818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.109718 (E_RNA) where: Base-Base interactions energy: -268.752 where: short stacking energy: -113.301 Base-Backbone interact. energy: -0.065 local terms energy: -124.293607 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -13.488 tors. eta vs tors. theta energy: -35.066 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -375.701348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.701348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.780392 (E_RNA) where: Base-Base interactions energy: -245.526 where: short stacking energy: -109.386 Base-Backbone interact. energy: -0.556 local terms energy: -129.698067 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -30.124 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: 7 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -306.920469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.920469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.964785 (E_RNA) where: Base-Base interactions energy: -200.673 where: short stacking energy: -83.508 Base-Backbone interact. energy: -0.765 local terms energy: -105.527726 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -17.670 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -18.751 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: 8 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -294.552223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.552223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.196057 (E_RNA) where: Base-Base interactions energy: -191.842 where: short stacking energy: -79.191 Base-Backbone interact. energy: -0.984 local terms energy: -102.369741 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -12.876 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -479.153742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.153742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.073656 (E_RNA) where: Base-Base interactions energy: -313.395 where: short stacking energy: -147.978 Base-Backbone interact. energy: -0.585 local terms energy: -166.093869 where: bonds (distance) C4'-P energy: -32.656 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -44.272 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -472.838233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.838233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.841072 (E_RNA) where: Base-Base interactions energy: -309.999 where: short stacking energy: -138.315 Base-Backbone interact. energy: -1.580 local terms energy: -161.262176 where: bonds (distance) C4'-P energy: -33.247 bonds (distance) P-C4' energy: -33.460 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -40.755 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: 9 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -451.879661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.879661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.356742 (E_RNA) where: Base-Base interactions energy: -304.336 where: short stacking energy: -135.260 Base-Backbone interact. energy: -0.690 local terms energy: -147.330730 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -37.291 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: 4, replica: 6 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -438.857453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.857453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.029926 (E_RNA) where: Base-Base interactions energy: -298.903 where: short stacking energy: -122.993 Base-Backbone interact. energy: -0.887 local terms energy: -139.240082 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -35.572 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: 5 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -441.413094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.413094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.509059 (E_RNA) where: Base-Base interactions energy: -291.225 where: short stacking energy: -139.837 Base-Backbone interact. energy: -0.237 local terms energy: -150.046747 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -42.903 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: 1 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -387.865602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.865602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.873117 (E_RNA) where: Base-Base interactions energy: -250.936 where: short stacking energy: -119.611 Base-Backbone interact. energy: -0.258 local terms energy: -136.679407 where: bonds (distance) C4'-P energy: -31.692 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -36.739 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: 3 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -390.041479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.041479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.455854 (E_RNA) where: Base-Base interactions energy: -258.765 where: short stacking energy: -116.942 Base-Backbone interact. energy: -0.801 local terms energy: -130.889367 where: bonds (distance) C4'-P energy: -30.336 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -11.527 tors. eta vs tors. theta energy: -37.906 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -342.345861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.345861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.440602 (E_RNA) where: Base-Base interactions energy: -215.339 where: short stacking energy: -96.849 Base-Backbone interact. energy: -0.197 local terms energy: -126.904321 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -29.261 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: 473 Temperature: 1.300000 Total energy: -328.135010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.135010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.394008 (E_RNA) where: Base-Base interactions energy: -207.880 where: short stacking energy: -89.369 Base-Backbone interact. energy: -0.873 local terms energy: -119.641027 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -25.107 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -302.488983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.488983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.141838 (E_RNA) where: Base-Base interactions energy: -184.135 where: short stacking energy: -84.950 Base-Backbone interact. energy: -0.136 local terms energy: -118.870817 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -19.684 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -481.562511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.562511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.767193 (E_RNA) where: Base-Base interactions energy: -320.689 where: short stacking energy: -137.588 Base-Backbone interact. energy: 1.388 local terms energy: -162.466208 where: bonds (distance) C4'-P energy: -31.550 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -36.805 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -39.942 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -474.216025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.216025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.418846 (E_RNA) where: Base-Base interactions energy: -309.432 where: short stacking energy: -145.120 Base-Backbone interact. energy: 1.488 local terms energy: -166.473978 where: bonds (distance) C4'-P energy: -31.603 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -34.919 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -46.208 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: 6 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -463.905281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.905281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.025167 (E_RNA) where: Base-Base interactions energy: -320.224 where: short stacking energy: -134.393 Base-Backbone interact. energy: 0.759 local terms energy: -144.559556 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -36.193 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -449.543861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.543861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.600347 (E_RNA) where: Base-Base interactions energy: -296.051 where: short stacking energy: -122.788 Base-Backbone interact. energy: -0.627 local terms energy: -152.922125 where: bonds (distance) C4'-P energy: -30.175 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -33.057 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: 474 Temperature: 1.100000 Total energy: -435.975349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.975349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.488776 (E_RNA) where: Base-Base interactions energy: -291.666 where: short stacking energy: -122.807 Base-Backbone interact. energy: -0.990 local terms energy: -143.832643 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -39.369 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -413.053388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.053388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.243448 (E_RNA) where: Base-Base interactions energy: -276.303 where: short stacking energy: -112.205 Base-Backbone interact. energy: -0.155 local terms energy: -137.785163 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -34.144 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -382.226485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.226485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.465312 (E_RNA) where: Base-Base interactions energy: -248.180 where: short stacking energy: -111.361 Base-Backbone interact. energy: -0.464 local terms energy: -133.821960 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -32.840 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -331.171996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.171996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.216473 (E_RNA) where: Base-Base interactions energy: -209.428 where: short stacking energy: -95.831 Base-Backbone interact. energy: -0.959 local terms energy: -120.829079 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -21.150 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -317.400555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.400555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.499357 (E_RNA) where: Base-Base interactions energy: -216.827 where: short stacking energy: -101.579 Base-Backbone interact. energy: -0.348 local terms energy: -100.324399 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -12.657 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -321.079130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.079130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.148491 (E_RNA) where: Base-Base interactions energy: -207.607 where: short stacking energy: -86.100 Base-Backbone interact. energy: -0.320 local terms energy: -113.221162 where: bonds (distance) C4'-P energy: -30.472 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: -24.073 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: 10 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -482.390519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.390519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.778531 (E_RNA) where: Base-Base interactions energy: -319.973 where: short stacking energy: -140.415 Base-Backbone interact. energy: -0.252 local terms energy: -162.553311 where: bonds (distance) C4'-P energy: -33.302 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -45.505 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: 4 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -482.304791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.304791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.373790 (E_RNA) where: Base-Base interactions energy: -323.171 where: short stacking energy: -156.970 Base-Backbone interact. energy: -0.394 local terms energy: -158.809394 where: bonds (distance) C4'-P energy: -30.232 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -38.714 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -491.512570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.512570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.102853 (E_RNA) where: Base-Base interactions energy: -345.792 where: short stacking energy: -139.476 Base-Backbone interact. energy: 0.654 local terms energy: -146.964970 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -38.982 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -492.934806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.934806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.941320 (E_RNA) where: Base-Base interactions energy: -337.106 where: short stacking energy: -131.870 Base-Backbone interact. energy: -0.269 local terms energy: -155.566299 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -36.232 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -44.475 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -437.129248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.129248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.382709 (E_RNA) where: Base-Base interactions energy: -297.508 where: short stacking energy: -129.094 Base-Backbone interact. energy: 0.371 local terms energy: -140.246480 where: bonds (distance) C4'-P energy: -30.244 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -33.927 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -412.283479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.283479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.950603 (E_RNA) where: Base-Base interactions energy: -277.881 where: short stacking energy: -116.623 Base-Backbone interact. energy: -0.702 local terms energy: -134.368201 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -32.046 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -393.108914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.108914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.160565 (E_RNA) where: Base-Base interactions energy: -251.574 where: short stacking energy: -113.465 Base-Backbone interact. energy: -0.878 local terms energy: -140.708685 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -30.728 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: 8 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -345.700790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.700790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.191164 (E_RNA) where: Base-Base interactions energy: -227.669 where: short stacking energy: -101.301 Base-Backbone interact. energy: -0.572 local terms energy: -117.950400 where: bonds (distance) C4'-P energy: -28.977 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -17.973 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: 2 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -313.241422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.241422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.614114 (E_RNA) where: Base-Base interactions energy: -198.668 where: short stacking energy: -84.632 Base-Backbone interact. energy: -0.185 local terms energy: -114.761115 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -24.060 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -322.742749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.742749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.876613 (E_RNA) where: Base-Base interactions energy: -202.875 where: short stacking energy: -91.569 Base-Backbone interact. energy: -0.187 local terms energy: -119.813923 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -23.427 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: 10 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -485.792462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.792462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.807224 (E_RNA) where: Base-Base interactions energy: -324.071 where: short stacking energy: -151.885 Base-Backbone interact. energy: -0.596 local terms energy: -161.139570 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -36.415 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -45.710 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: 4 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -485.065987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.065987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.544041 (E_RNA) where: Base-Base interactions energy: -322.086 where: short stacking energy: -146.590 Base-Backbone interact. energy: -0.046 local terms energy: -163.411926 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -46.650 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: 3, replica: 6 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -515.310377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.310377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.719500 (E_RNA) where: Base-Base interactions energy: -352.869 where: short stacking energy: -146.383 Base-Backbone interact. energy: 1.604 local terms energy: -164.453881 where: bonds (distance) C4'-P energy: -29.359 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -44.281 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -433.257642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.257642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.373750 (E_RNA) where: Base-Base interactions energy: -284.765 where: short stacking energy: -127.340 Base-Backbone interact. energy: -0.309 local terms energy: -148.299268 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -32.315 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -38.498 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: 1 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -438.593891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.593891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.001948 (E_RNA) where: Base-Base interactions energy: -310.129 where: short stacking energy: -133.877 Base-Backbone interact. energy: -0.346 local terms energy: -128.527494 where: bonds (distance) C4'-P energy: -15.718 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -35.097 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -414.512631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.512631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.656056 (E_RNA) where: Base-Base interactions energy: -280.385 where: short stacking energy: -116.580 Base-Backbone interact. energy: -0.524 local terms energy: -133.746915 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -36.044 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -12.545 tors. eta vs tors. theta energy: -34.765 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: 3 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -416.023017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.023017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.080429 (E_RNA) where: Base-Base interactions energy: -272.629 where: short stacking energy: -123.625 Base-Backbone interact. energy: -0.110 local terms energy: -143.340773 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -28.424 tors. eta vs tors. theta energy: -29.924 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -335.399398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.399398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.449680 (E_RNA) where: Base-Base interactions energy: -215.831 where: short stacking energy: -101.404 Base-Backbone interact. energy: 0.279 local terms energy: -119.898254 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -25.643 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: 9, replica: 2 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -298.073906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.073906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.180902 (E_RNA) where: Base-Base interactions energy: -187.797 where: short stacking energy: -89.343 Base-Backbone interact. energy: -0.313 local terms energy: -110.070709 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -20.206 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: 7 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -293.953653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.953653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.361985 (E_RNA) where: Base-Base interactions energy: -171.837 where: short stacking energy: -79.393 Base-Backbone interact. energy: 0.062 local terms energy: -122.587268 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -19.664 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: 1, replica: 10 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -491.961148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.961148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.364498 (E_RNA) where: Base-Base interactions energy: -327.097 where: short stacking energy: -147.784 Base-Backbone interact. energy: -0.066 local terms energy: -165.201708 where: bonds (distance) C4'-P energy: -30.080 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -48.544 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: 2, replica: 6 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -506.267011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.267011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.783541 (E_RNA) where: Base-Base interactions energy: -349.080 where: short stacking energy: -147.423 Base-Backbone interact. energy: 0.468 local terms energy: -158.172030 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -34.376 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -41.164 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -473.041179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.041179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.201409 (E_RNA) where: Base-Base interactions energy: -311.686 where: short stacking energy: -147.710 Base-Backbone interact. energy: -0.314 local terms energy: -161.201024 where: bonds (distance) C4'-P energy: -33.216 bonds (distance) P-C4' energy: -33.307 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -43.113 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: 1 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -452.836970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.836970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.101463 (E_RNA) where: Base-Base interactions energy: -302.279 where: short stacking energy: -122.321 Base-Backbone interact. energy: 1.796 local terms energy: -152.617940 where: bonds (distance) C4'-P energy: -30.899 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -34.601 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: 5 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -438.568272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.568272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.922229 (E_RNA) where: Base-Base interactions energy: -297.544 where: short stacking energy: -124.755 Base-Backbone interact. energy: -0.657 local terms energy: -140.721523 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -40.912 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -422.435385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.435385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.659723 (E_RNA) where: Base-Base interactions energy: -278.726 where: short stacking energy: -120.340 Base-Backbone interact. energy: -0.004 local terms energy: -143.929638 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -35.640 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -408.108056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.108056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.148507 (E_RNA) where: Base-Base interactions energy: -264.778 where: short stacking energy: -107.461 Base-Backbone interact. energy: 2.257 local terms energy: -145.626913 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -36.110 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -329.201902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.201902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.145233 (E_RNA) where: Base-Base interactions energy: -203.900 where: short stacking energy: -85.426 Base-Backbone interact. energy: -0.117 local terms energy: -126.127357 where: bonds (distance) C4'-P energy: -27.247 bonds (distance) P-C4' energy: -32.857 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -17.754 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -349.240997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.240997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.797274 (E_RNA) where: Base-Base interactions energy: -220.748 where: short stacking energy: -94.721 Base-Backbone interact. energy: -0.565 local terms energy: -128.484174 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -26.450 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -297.735549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.735549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.789576 (E_RNA) where: Base-Base interactions energy: -187.856 where: short stacking energy: -90.818 Base-Backbone interact. energy: -0.136 local terms energy: -109.797834 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -20.192 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -511.023600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.023600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.062114 (E_RNA) where: Base-Base interactions energy: -355.170 where: short stacking energy: -130.802 Base-Backbone interact. energy: -0.204 local terms energy: -155.687217 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -35.067 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -36.291 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -472.546174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.546174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.191473 (E_RNA) where: Base-Base interactions energy: -317.995 where: short stacking energy: -141.119 Base-Backbone interact. energy: -0.142 local terms energy: -155.053618 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -32.315 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -41.535 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -491.251673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.251673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.571895 (E_RNA) where: Base-Base interactions energy: -339.248 where: short stacking energy: -135.807 Base-Backbone interact. energy: -0.216 local terms energy: -152.108273 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -44.579 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -443.513024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.513024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.778377 (E_RNA) where: Base-Base interactions energy: -298.063 where: short stacking energy: -129.482 Base-Backbone interact. energy: -0.014 local terms energy: -145.701096 where: bonds (distance) C4'-P energy: -30.823 bonds (distance) P-C4' energy: -31.820 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -36.730 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -443.655125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.655125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.766829 (E_RNA) where: Base-Base interactions energy: -306.832 where: short stacking energy: -124.188 Base-Backbone interact. energy: 2.020 local terms energy: -139.955276 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -35.143 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -36.684 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -430.483630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.483630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.589934 (E_RNA) where: Base-Base interactions energy: -279.509 where: short stacking energy: -117.775 Base-Backbone interact. energy: -0.244 local terms energy: -150.836585 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -39.739 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: 3 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -411.459435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.459435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.696279 (E_RNA) where: Base-Base interactions energy: -271.479 where: short stacking energy: -105.436 Base-Backbone interact. energy: 0.932 local terms energy: -141.148909 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -34.587 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -329.591341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.591341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.824797 (E_RNA) where: Base-Base interactions energy: -205.707 where: short stacking energy: -101.417 Base-Backbone interact. energy: -0.295 local terms energy: -123.822132 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -11.739 tors. eta vs tors. theta energy: -24.728 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -305.399637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.399637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.490330 (E_RNA) where: Base-Base interactions energy: -192.395 where: short stacking energy: -80.872 Base-Backbone interact. energy: -0.554 local terms energy: -112.541398 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -13.585 tors. eta vs tors. theta energy: -22.906 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -283.049393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.049393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.362018 (E_RNA) where: Base-Base interactions energy: -191.220 where: short stacking energy: -83.583 Base-Backbone interact. energy: -0.526 local terms energy: -91.616657 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -15.294 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -16.361 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -516.996903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.996903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.132101 (E_RNA) where: Base-Base interactions energy: -360.843 where: short stacking energy: -139.762 Base-Backbone interact. energy: -0.204 local terms energy: -156.085183 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -32.528 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -38.636 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -465.794784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.794784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.208734 (E_RNA) where: Base-Base interactions energy: -326.311 where: short stacking energy: -151.438 Base-Backbone interact. energy: -0.094 local terms energy: -139.803752 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -40.963 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: 3, replica: 10 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -443.984799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.984799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.490195 (E_RNA) where: Base-Base interactions energy: -313.788 where: short stacking energy: -135.494 Base-Backbone interact. energy: 0.554 local terms energy: -131.256275 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -29.894 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: 4, replica: 5 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -452.674310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.674310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.919432 (E_RNA) where: Base-Base interactions energy: -308.991 where: short stacking energy: -140.020 Base-Backbone interact. energy: -1.309 local terms energy: -142.619602 where: bonds (distance) C4'-P energy: -28.923 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -39.530 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -435.990055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.990055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.955912 (E_RNA) where: Base-Base interactions energy: -296.480 where: short stacking energy: -127.571 Base-Backbone interact. energy: -0.331 local terms energy: -140.144954 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -38.578 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: 6, replica: 9 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -431.679432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.679432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.616224 (E_RNA) where: Base-Base interactions energy: -306.778 where: short stacking energy: -123.610 Base-Backbone interact. energy: -0.626 local terms energy: -125.211585 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -21.984 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -34.395 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -401.833489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.833489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.992569 (E_RNA) where: Base-Base interactions energy: -271.148 where: short stacking energy: -106.505 Base-Backbone interact. energy: -0.190 local terms energy: -130.654991 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -28.793 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: 7 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -305.505136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.505136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.773744 (E_RNA) where: Base-Base interactions energy: -188.775 where: short stacking energy: -99.629 Base-Backbone interact. energy: -0.019 local terms energy: -116.979284 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -23.808 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -24.692 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: 2 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -307.280800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.280800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.323635 (E_RNA) where: Base-Base interactions energy: -200.688 where: short stacking energy: -99.299 Base-Backbone interact. energy: -0.324 local terms energy: -106.311085 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -6.017 tors. eta vs tors. theta energy: -19.658 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: 8 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -295.585092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.585092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.679031 (E_RNA) where: Base-Base interactions energy: -192.719 where: short stacking energy: -85.423 Base-Backbone interact. energy: -0.513 local terms energy: -102.447076 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -21.114 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -11.637 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: 6 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -509.085024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.085024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.439826 (E_RNA) where: Base-Base interactions energy: -360.538 where: short stacking energy: -142.844 Base-Backbone interact. energy: -0.436 local terms energy: -148.465816 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -38.818 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: 2, replica: 4 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -463.409629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.409629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.975244 (E_RNA) where: Base-Base interactions energy: -311.422 where: short stacking energy: -136.938 Base-Backbone interact. energy: -0.323 local terms energy: -153.230330 where: bonds (distance) C4'-P energy: -29.614 bonds (distance) P-C4' energy: -33.240 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -36.303 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -462.200537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.200537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.718495 (E_RNA) where: Base-Base interactions energy: -315.213 where: short stacking energy: -131.889 Base-Backbone interact. energy: -0.278 local terms energy: -147.227978 where: bonds (distance) C4'-P energy: -34.257 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -34.528 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -452.828413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.828413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.501545 (E_RNA) where: Base-Base interactions energy: -305.130 where: short stacking energy: -138.227 Base-Backbone interact. energy: 0.056 local terms energy: -148.427948 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -43.229 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: 5, replica: 9 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -431.663007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.663007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.013202 (E_RNA) where: Base-Base interactions energy: -296.290 where: short stacking energy: -124.378 Base-Backbone interact. energy: -0.251 local terms energy: -135.472763 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -36.096 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -437.151373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.151373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.804406 (E_RNA) where: Base-Base interactions energy: -295.176 where: short stacking energy: -127.019 Base-Backbone interact. energy: -0.047 local terms energy: -142.581565 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -32.408 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -36.942 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -410.042331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.042331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.490469 (E_RNA) where: Base-Base interactions energy: -271.020 where: short stacking energy: -115.913 Base-Backbone interact. energy: -0.167 local terms energy: -139.303442 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -30.241 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: 7 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -317.899372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.899372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.180848 (E_RNA) where: Base-Base interactions energy: -190.946 where: short stacking energy: -90.845 Base-Backbone interact. energy: -0.158 local terms energy: -127.077054 where: bonds (distance) C4'-P energy: -31.203 bonds (distance) P-C4' energy: -32.249 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -18.370 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -322.321541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.321541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.382506 (E_RNA) where: Base-Base interactions energy: -193.386 where: short stacking energy: -94.544 Base-Backbone interact. energy: -0.003 local terms energy: -128.993117 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -21.820 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -313.295766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.295766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.718031 (E_RNA) where: Base-Base interactions energy: -197.308 where: short stacking energy: -91.636 Base-Backbone interact. energy: -0.261 local terms energy: -116.149296 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -16.599 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -520.513792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.513792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.577455 (E_RNA) where: Base-Base interactions energy: -367.631 where: short stacking energy: -140.157 Base-Backbone interact. energy: -0.497 local terms energy: -152.449151 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -27.789 tors. eta vs tors. theta energy: -37.310 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -473.768716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.768716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.285113 (E_RNA) where: Base-Base interactions energy: -317.993 where: short stacking energy: -139.935 Base-Backbone interact. energy: -0.119 local terms energy: -156.173422 where: bonds (distance) C4'-P energy: -32.866 bonds (distance) P-C4' energy: -31.964 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -41.397 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: 481 Temperature: 1.000000 Total energy: -494.073702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.073702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.371628 (E_RNA) where: Base-Base interactions energy: -350.496 where: short stacking energy: -141.010 Base-Backbone interact. energy: -0.405 local terms energy: -143.470516 where: bonds (distance) C4'-P energy: -32.526 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -34.681 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -458.284913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.284913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.791121 (E_RNA) where: Base-Base interactions energy: -304.735 where: short stacking energy: -134.941 Base-Backbone interact. energy: -0.879 local terms energy: -153.177190 where: bonds (distance) C4'-P energy: -28.733 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -41.104 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -455.760556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.760556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.112439 (E_RNA) where: Base-Base interactions energy: -313.684 where: short stacking energy: -124.590 Base-Backbone interact. energy: 0.152 local terms energy: -142.581265 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -40.497 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: 3 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -414.035526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.035526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.200135 (E_RNA) where: Base-Base interactions energy: -279.907 where: short stacking energy: -114.329 Base-Backbone interact. energy: -0.709 local terms energy: -133.583740 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -31.559 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: 1 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -392.483884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.483884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.496186 (E_RNA) where: Base-Base interactions energy: -275.839 where: short stacking energy: -114.411 Base-Backbone interact. energy: -1.322 local terms energy: -116.335022 where: bonds (distance) C4'-P energy: -16.819 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -26.544 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -319.881709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.881709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.425005 (E_RNA) where: Base-Base interactions energy: -203.911 where: short stacking energy: -85.559 Base-Backbone interact. energy: -0.639 local terms energy: -115.874798 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -19.485 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -332.929728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.929728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.203477 (E_RNA) where: Base-Base interactions energy: -215.991 where: short stacking energy: -95.110 Base-Backbone interact. energy: -0.985 local terms energy: -116.227942 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -15.791 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -18.907 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -284.096080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.096080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.110366 (E_RNA) where: Base-Base interactions energy: -179.455 where: short stacking energy: -81.630 Base-Backbone interact. energy: -0.287 local terms energy: -104.368963 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -22.126 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -15.875 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: 4 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -476.629999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.629999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.044134 (E_RNA) where: Base-Base interactions energy: -317.974 where: short stacking energy: -147.236 Base-Backbone interact. energy: -0.122 local terms energy: -158.947621 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -44.239 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: 6 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -524.303029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.303029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.848051 (E_RNA) where: Base-Base interactions energy: -360.858 where: short stacking energy: -145.201 Base-Backbone interact. energy: -0.970 local terms energy: -163.019525 where: bonds (distance) C4'-P energy: -32.888 bonds (distance) P-C4' energy: -32.629 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -39.318 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -469.293395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.293395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.474635 (E_RNA) where: Base-Base interactions energy: -323.139 where: short stacking energy: -137.169 Base-Backbone interact. energy: -0.077 local terms energy: -146.258616 where: bonds (distance) C4'-P energy: -30.299 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -40.409 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -460.696369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.696369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.099499 (E_RNA) where: Base-Base interactions energy: -315.060 where: short stacking energy: -132.551 Base-Backbone interact. energy: -0.034 local terms energy: -146.006357 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -42.442 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -413.306895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.306895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.555516 (E_RNA) where: Base-Base interactions energy: -276.235 where: short stacking energy: -123.245 Base-Backbone interact. energy: -0.262 local terms energy: -137.058862 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -36.229 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -434.359315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.359315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.036047 (E_RNA) where: Base-Base interactions energy: -291.044 where: short stacking energy: -111.710 Base-Backbone interact. energy: 0.576 local terms energy: -144.567994 where: bonds (distance) C4'-P energy: -33.856 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -34.465 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -398.059434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.059434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.103523 (E_RNA) where: Base-Base interactions energy: -258.521 where: short stacking energy: -116.084 Base-Backbone interact. energy: 0.370 local terms energy: -139.952853 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -30.311 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: 7 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -331.541512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.541512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.565382 (E_RNA) where: Base-Base interactions energy: -211.646 where: short stacking energy: -98.567 Base-Backbone interact. energy: -2.179 local terms energy: -117.740886 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -18.794 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: 2 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -314.927150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.927150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.125957 (E_RNA) where: Base-Base interactions energy: -202.229 where: short stacking energy: -80.814 Base-Backbone interact. energy: -0.756 local terms energy: -112.141148 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -31.803 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: -12.916 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: 8 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -331.644544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.644544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.789477 (E_RNA) where: Base-Base interactions energy: -212.279 where: short stacking energy: -88.386 Base-Backbone interact. energy: -0.735 local terms energy: -118.776314 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -26.661 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -486.058249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.058249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.343767 (E_RNA) where: Base-Base interactions energy: -321.026 where: short stacking energy: -137.779 Base-Backbone interact. energy: -0.604 local terms energy: -164.713739 where: bonds (distance) C4'-P energy: -33.282 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -36.287 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -42.278 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -511.694914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.694914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.074391 (E_RNA) where: Base-Base interactions energy: -353.095 where: short stacking energy: -146.646 Base-Backbone interact. energy: -0.285 local terms energy: -158.694351 where: bonds (distance) C4'-P energy: -32.830 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -44.897 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -459.878029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.878029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.070638 (E_RNA) where: Base-Base interactions energy: -312.028 where: short stacking energy: -141.194 Base-Backbone interact. energy: -0.219 local terms energy: -147.823033 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -42.665 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: 9 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -447.258523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.258523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.572439 (E_RNA) where: Base-Base interactions energy: -305.269 where: short stacking energy: -126.383 Base-Backbone interact. energy: -0.349 local terms energy: -141.953659 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -36.236 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -437.749574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.749574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.076614 (E_RNA) where: Base-Base interactions energy: -290.442 where: short stacking energy: -130.144 Base-Backbone interact. energy: -0.222 local terms energy: -147.413211 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -41.517 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -434.378481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.378481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.666405 (E_RNA) where: Base-Base interactions energy: -284.122 where: short stacking energy: -113.924 Base-Backbone interact. energy: -0.926 local terms energy: -149.619065 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -37.177 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -433.916198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.916198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.321491 (E_RNA) where: Base-Base interactions energy: -302.090 where: short stacking energy: -121.744 Base-Backbone interact. energy: -0.229 local terms energy: -132.001937 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -33.970 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -326.286215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.286215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.541646 (E_RNA) where: Base-Base interactions energy: -201.402 where: short stacking energy: -75.263 Base-Backbone interact. energy: -0.533 local terms energy: -124.606539 where: bonds (distance) C4'-P energy: -31.040 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -22.274 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -16.242 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -306.904963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.904963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.977976 (E_RNA) where: Base-Base interactions energy: -185.600 where: short stacking energy: -76.883 Base-Backbone interact. energy: 1.939 local terms energy: -123.316882 where: bonds (distance) C4'-P energy: -34.239 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -13.264 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: 10, replica: 8 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -287.575654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.575654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.324034 (E_RNA) where: Base-Base interactions energy: -172.775 where: short stacking energy: -71.669 Base-Backbone interact. energy: 1.308 local terms energy: -116.857247 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -13.769 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: 6 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -512.046248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.046248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.443109 (E_RNA) where: Base-Base interactions energy: -349.164 where: short stacking energy: -148.608 Base-Backbone interact. energy: -0.105 local terms energy: -163.174170 where: bonds (distance) C4'-P energy: -32.701 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -46.421 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: 4 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -477.274977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.274977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.799761 (E_RNA) where: Base-Base interactions energy: -308.795 where: short stacking energy: -142.406 Base-Backbone interact. energy: -0.744 local terms energy: -168.261024 where: bonds (distance) C4'-P energy: -32.825 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -46.212 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: 3, replica: 10 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -463.773840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.773840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.984089 (E_RNA) where: Base-Base interactions energy: -314.263 where: short stacking energy: -133.465 Base-Backbone interact. energy: -0.210 local terms energy: -149.511636 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -32.890 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -32.499 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -467.592439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.592439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.620524 (E_RNA) where: Base-Base interactions energy: -301.997 where: short stacking energy: -132.175 Base-Backbone interact. energy: 0.940 local terms energy: -166.563027 where: bonds (distance) C4'-P energy: -30.761 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -47.363 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -451.261909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.261909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.317712 (E_RNA) where: Base-Base interactions energy: -298.174 where: short stacking energy: -137.256 Base-Backbone interact. energy: 0.118 local terms energy: -153.262615 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -40.398 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -436.668761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.668761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.992587 (E_RNA) where: Base-Base interactions energy: -292.001 where: short stacking energy: -132.199 Base-Backbone interact. energy: 0.443 local terms energy: -145.434671 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -36.442 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -36.744 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: 7, replica: 1 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -426.706435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.706435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.911818 (E_RNA) where: Base-Base interactions energy: -283.179 where: short stacking energy: -126.362 Base-Backbone interact. energy: 0.783 local terms energy: -144.515945 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -37.942 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: 2 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -365.041332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.041332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.405792 (E_RNA) where: Base-Base interactions energy: -238.385 where: short stacking energy: -103.145 Base-Backbone interact. energy: 0.638 local terms energy: -127.659340 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -36.814 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -310.638841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.638841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.714588 (E_RNA) where: Base-Base interactions energy: -196.218 where: short stacking energy: -92.372 Base-Backbone interact. energy: -0.512 local terms energy: -113.984995 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -22.937 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: 8 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -309.689178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.689178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.902385 (E_RNA) where: Base-Base interactions energy: -198.986 where: short stacking energy: -81.710 Base-Backbone interact. energy: 0.210 local terms energy: -111.126332 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -21.229 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -17.428 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -514.099720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.099720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.588358 (E_RNA) where: Base-Base interactions energy: -356.978 where: short stacking energy: -156.711 Base-Backbone interact. energy: -0.299 local terms energy: -157.311248 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -36.642 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -47.105 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: 2, replica: 10 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -474.880071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.880071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.270693 (E_RNA) where: Base-Base interactions energy: -325.800 where: short stacking energy: -148.971 Base-Backbone interact. energy: -0.968 local terms energy: -148.502432 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -40.109 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -468.804403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.804403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.787326 (E_RNA) where: Base-Base interactions energy: -318.134 where: short stacking energy: -132.318 Base-Backbone interact. energy: 0.767 local terms energy: -152.419585 where: bonds (distance) C4'-P energy: -28.948 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -39.100 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -459.652639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.652639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.200783 (E_RNA) where: Base-Base interactions energy: -309.050 where: short stacking energy: -128.474 Base-Backbone interact. energy: -0.117 local terms energy: -151.032903 where: bonds (distance) C4'-P energy: -32.797 bonds (distance) P-C4' energy: -32.366 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -40.547 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -438.241657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.241657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.254556 (E_RNA) where: Base-Base interactions energy: -301.245 where: short stacking energy: -132.236 Base-Backbone interact. energy: -0.917 local terms energy: -136.093036 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -36.176 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: 1 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -432.666595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.666595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.026587 (E_RNA) where: Base-Base interactions energy: -293.017 where: short stacking energy: -120.032 Base-Backbone interact. energy: -0.149 local terms energy: -139.860603 where: bonds (distance) C4'-P energy: -33.484 bonds (distance) P-C4' energy: -19.366 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -32.729 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: 3 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -403.015319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.015319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.319372 (E_RNA) where: Base-Base interactions energy: -272.637 where: short stacking energy: -114.647 Base-Backbone interact. energy: -0.090 local terms energy: -130.592196 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -41.349 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -317.447314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.447314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.936516 (E_RNA) where: Base-Base interactions energy: -205.899 where: short stacking energy: -86.876 Base-Backbone interact. energy: 0.673 local terms energy: -112.709674 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -21.363 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -315.939013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.939013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.133170 (E_RNA) where: Base-Base interactions energy: -198.394 where: short stacking energy: -78.239 Base-Backbone interact. energy: -0.782 local terms energy: -116.957523 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -13.185 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -306.307966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.307966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.427057 (E_RNA) where: Base-Base interactions energy: -189.496 where: short stacking energy: -83.959 Base-Backbone interact. energy: 0.376 local terms energy: -117.307070 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -31.536 flat angles C4'-P-C4' energy: -21.574 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -21.613 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: 6 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -503.458189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.458189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.055601 (E_RNA) where: Base-Base interactions energy: -358.239 where: short stacking energy: -139.243 Base-Backbone interact. energy: -0.110 local terms energy: -145.706666 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -43.254 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: 2, replica: 10 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -452.188017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.188017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.356935 (E_RNA) where: Base-Base interactions energy: -303.595 where: short stacking energy: -134.703 Base-Backbone interact. energy: -0.976 local terms energy: -147.785315 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -33.301 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -37.401 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: 4 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -455.048491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.048491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.560460 (E_RNA) where: Base-Base interactions energy: -316.999 where: short stacking energy: -138.541 Base-Backbone interact. energy: -1.710 local terms energy: -136.850733 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -32.972 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -457.490643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.490643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.031085 (E_RNA) where: Base-Base interactions energy: -305.928 where: short stacking energy: -146.589 Base-Backbone interact. energy: -0.210 local terms energy: -151.892885 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -33.532 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -41.432 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -431.330745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.330745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.871412 (E_RNA) where: Base-Base interactions energy: -287.195 where: short stacking energy: -116.672 Base-Backbone interact. energy: -0.109 local terms energy: -144.566849 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -37.152 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -437.236963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.236963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.771069 (E_RNA) where: Base-Base interactions energy: -296.134 where: short stacking energy: -131.806 Base-Backbone interact. energy: -1.274 local terms energy: -140.363484 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -41.360 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: 7, replica: 3 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -388.179962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.179962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.228839 (E_RNA) where: Base-Base interactions energy: -253.925 where: short stacking energy: -106.457 Base-Backbone interact. energy: -0.573 local terms energy: -133.730669 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -35.608 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -304.360633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.360633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.477586 (E_RNA) where: Base-Base interactions energy: -183.624 where: short stacking energy: -92.933 Base-Backbone interact. energy: -0.177 local terms energy: -120.676438 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -33.048 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -20.073 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: 2 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -326.129165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.129165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.658071 (E_RNA) where: Base-Base interactions energy: -214.783 where: short stacking energy: -102.434 Base-Backbone interact. energy: 2.847 local terms energy: -114.722094 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -14.041 tors. eta vs tors. theta energy: -23.653 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: 10, replica: 8 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -321.725067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.725067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.127769 (E_RNA) where: Base-Base interactions energy: -209.013 where: short stacking energy: -92.362 Base-Backbone interact. energy: -1.306 local terms energy: -112.808938 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: -24.347 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -501.247766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.247766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.427681 (E_RNA) where: Base-Base interactions energy: -339.266 where: short stacking energy: -149.109 Base-Backbone interact. energy: -0.352 local terms energy: -161.809399 where: bonds (distance) C4'-P energy: -31.379 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -460.138238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.138238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.814306 (E_RNA) where: Base-Base interactions energy: -316.824 where: short stacking energy: -145.030 Base-Backbone interact. energy: -0.496 local terms energy: -143.494836 where: bonds (distance) C4'-P energy: -30.045 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -41.554 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: 3, replica: 10 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -466.432128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.432128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.314661 (E_RNA) where: Base-Base interactions energy: -311.554 where: short stacking energy: -129.091 Base-Backbone interact. energy: -0.102 local terms energy: -155.658813 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -32.689 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -29.161 tors. eta vs tors. theta energy: -37.616 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -457.336169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.336169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.675360 (E_RNA) where: Base-Base interactions energy: -316.199 where: short stacking energy: -143.443 Base-Backbone interact. energy: 1.783 local terms energy: -143.259176 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -43.769 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -403.185692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.185692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.340043 (E_RNA) where: Base-Base interactions energy: -256.213 where: short stacking energy: -110.266 Base-Backbone interact. energy: -0.037 local terms energy: -147.090414 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -30.600 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: 9 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -427.330017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.330017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.892052 (E_RNA) where: Base-Base interactions energy: -290.935 where: short stacking energy: -123.409 Base-Backbone interact. energy: -0.717 local terms energy: -136.239549 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -24.142 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -40.975 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: 3 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -405.501055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.501055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.583477 (E_RNA) where: Base-Base interactions energy: -276.481 where: short stacking energy: -119.929 Base-Backbone interact. energy: -0.436 local terms energy: -128.666232 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -31.135 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -346.905311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.905311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.247492 (E_RNA) where: Base-Base interactions energy: -215.689 where: short stacking energy: -100.408 Base-Backbone interact. energy: -0.249 local terms energy: -131.309445 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -32.525 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -25.726 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -286.384740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.384740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.471861 (E_RNA) where: Base-Base interactions energy: -170.053 where: short stacking energy: -74.786 Base-Backbone interact. energy: -0.785 local terms energy: -115.634371 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -26.813 tors. eta vs tors. theta energy: -7.821 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -322.230113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.230113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.438812 (E_RNA) where: Base-Base interactions energy: -202.464 where: short stacking energy: -88.561 Base-Backbone interact. energy: 0.218 local terms energy: -120.192626 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -21.293 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -509.801310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.801310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.063828 (E_RNA) where: Base-Base interactions energy: -346.318 where: short stacking energy: -140.467 Base-Backbone interact. energy: 2.248 local terms energy: -165.994579 where: bonds (distance) C4'-P energy: -31.909 bonds (distance) P-C4' energy: -31.776 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -45.352 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: 488 Temperature: 0.950000 Total energy: -461.554722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.554722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.114810 (E_RNA) where: Base-Base interactions energy: -314.897 where: short stacking energy: -120.838 Base-Backbone interact. energy: -0.698 local terms energy: -146.519991 where: bonds (distance) C4'-P energy: -30.510 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -36.200 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -459.365634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.365634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.868967 (E_RNA) where: Base-Base interactions energy: -309.115 where: short stacking energy: -138.847 Base-Backbone interact. energy: -0.287 local terms energy: -150.467209 where: bonds (distance) C4'-P energy: -29.275 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -42.088 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -451.205819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.205819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.488159 (E_RNA) where: Base-Base interactions energy: -302.932 where: short stacking energy: -128.615 Base-Backbone interact. energy: -0.721 local terms energy: -147.834545 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -34.787 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -32.295 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -440.689823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.689823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.656396 (E_RNA) where: Base-Base interactions energy: -308.910 where: short stacking energy: -116.546 Base-Backbone interact. energy: -0.519 local terms energy: -132.226939 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -34.082 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -354.246541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.246541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.426865 (E_RNA) where: Base-Base interactions energy: -218.384 where: short stacking energy: -110.790 Base-Backbone interact. energy: -0.235 local terms energy: -135.808223 where: bonds (distance) C4'-P energy: -31.829 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -31.092 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: 3 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -404.457894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.457894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.784942 (E_RNA) where: Base-Base interactions energy: -263.432 where: short stacking energy: -118.600 Base-Backbone interact. energy: 0.326 local terms energy: -141.678566 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -35.671 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -341.519534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.519534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.686381 (E_RNA) where: Base-Base interactions energy: -207.612 where: short stacking energy: -87.513 Base-Backbone interact. energy: -0.063 local terms energy: -134.011548 where: bonds (distance) C4'-P energy: -33.865 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -26.667 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: 8 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -313.731173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.731173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.103138 (E_RNA) where: Base-Base interactions energy: -201.141 where: short stacking energy: -91.205 Base-Backbone interact. energy: -0.211 local terms energy: -112.751730 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -18.410 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: 10, replica: 7 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -316.054277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.054277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.379218 (E_RNA) where: Base-Base interactions energy: -213.149 where: short stacking energy: -90.518 Base-Backbone interact. energy: 0.845 local terms energy: -104.075301 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -19.185 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -15.883 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -514.442270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.442270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.637648 (E_RNA) where: Base-Base interactions energy: -352.831 where: short stacking energy: -143.996 Base-Backbone interact. energy: 0.120 local terms energy: -161.925998 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -33.864 flat angles C4'-P-C4' energy: -35.506 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -38.943 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: 489 Temperature: 0.950000 Total energy: -476.467259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.467259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.468863 (E_RNA) where: Base-Base interactions energy: -324.794 where: short stacking energy: -142.329 Base-Backbone interact. energy: -0.398 local terms energy: -152.276767 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -40.734 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: 3, replica: 4 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -459.336837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.336837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.624036 (E_RNA) where: Base-Base interactions energy: -308.618 where: short stacking energy: -134.940 Base-Backbone interact. energy: -1.356 local terms energy: -149.649597 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -33.728 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: 4, replica: 10 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -454.629046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.629046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.965440 (E_RNA) where: Base-Base interactions energy: -305.839 where: short stacking energy: -126.882 Base-Backbone interact. energy: -0.471 local terms energy: -148.655629 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -34.970 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -466.912567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.912567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.160138 (E_RNA) where: Base-Base interactions energy: -315.022 where: short stacking energy: -122.078 Base-Backbone interact. energy: -1.371 local terms energy: -150.767085 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -42.527 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: 6, replica: 3 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -423.228418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.228418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.448023 (E_RNA) where: Base-Base interactions energy: -281.765 where: short stacking energy: -109.400 Base-Backbone interact. energy: 0.332 local terms energy: -142.014323 where: bonds (distance) C4'-P energy: -30.092 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -39.223 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -368.861617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.861617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.250974 (E_RNA) where: Base-Base interactions energy: -253.702 where: short stacking energy: -115.157 Base-Backbone interact. energy: -0.001 local terms energy: -115.548137 where: bonds (distance) C4'-P energy: -29.126 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -20.405 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -30.694 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -310.509968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.509968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.582835 (E_RNA) where: Base-Base interactions energy: -180.715 where: short stacking energy: -79.889 Base-Backbone interact. energy: -0.328 local terms energy: -129.539349 where: bonds (distance) C4'-P energy: -30.426 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -24.547 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -315.320826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.320826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.648811 (E_RNA) where: Base-Base interactions energy: -201.824 where: short stacking energy: -88.762 Base-Backbone interact. energy: 0.135 local terms energy: -113.959317 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -19.639 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: 10, replica: 7 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -287.993991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.993991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.094845 (E_RNA) where: Base-Base interactions energy: -187.168 where: short stacking energy: -76.550 Base-Backbone interact. energy: 1.202 local terms energy: -102.129001 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -24.439 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -18.931 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: 6 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -513.879662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.879662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.096352 (E_RNA) where: Base-Base interactions energy: -351.239 where: short stacking energy: -139.339 Base-Backbone interact. energy: -0.224 local terms energy: -162.633976 where: bonds (distance) C4'-P energy: -31.105 bonds (distance) P-C4' energy: -32.701 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -47.357 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -454.077403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.077403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.341620 (E_RNA) where: Base-Base interactions energy: -311.455 where: short stacking energy: -128.793 Base-Backbone interact. energy: 2.672 local terms energy: -145.558885 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -34.561 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -463.739047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.739047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.752855 (E_RNA) where: Base-Base interactions energy: -316.067 where: short stacking energy: -134.462 Base-Backbone interact. energy: -0.131 local terms energy: -147.555083 where: bonds (distance) C4'-P energy: -31.038 bonds (distance) P-C4' energy: -32.571 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -34.075 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: 4 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -450.197885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.197885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.613845 (E_RNA) where: Base-Base interactions energy: -304.652 where: short stacking energy: -138.830 Base-Backbone interact. energy: 0.201 local terms energy: -146.162978 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -37.262 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: 5, replica: 9 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -456.195469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.195469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.929601 (E_RNA) where: Base-Base interactions energy: -313.341 where: short stacking energy: -138.367 Base-Backbone interact. energy: 0.377 local terms energy: -143.965965 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -37.109 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: 6, replica: 3 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -425.283800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.283800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.416300 (E_RNA) where: Base-Base interactions energy: -289.882 where: short stacking energy: -117.362 Base-Backbone interact. energy: 5.886 local terms energy: -141.420510 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -32.959 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -32.623 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: 1 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -383.171854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.171854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.686485 (E_RNA) where: Base-Base interactions energy: -236.176 where: short stacking energy: -106.856 Base-Backbone interact. energy: -0.169 local terms energy: -147.341165 where: bonds (distance) C4'-P energy: -33.555 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -28.125 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: 8, replica: 8 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -335.889361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.889361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.148083 (E_RNA) where: Base-Base interactions energy: -209.169 where: short stacking energy: -96.758 Base-Backbone interact. energy: -0.310 local terms energy: -126.668639 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -23.759 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: 490 Temperature: 1.300000 Total energy: -315.656385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.656385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.160575 (E_RNA) where: Base-Base interactions energy: -208.682 where: short stacking energy: -96.805 Base-Backbone interact. energy: -0.038 local terms energy: -107.440838 where: bonds (distance) C4'-P energy: -14.508 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -23.709 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -292.867686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.867686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.951134 (E_RNA) where: Base-Base interactions energy: -185.503 where: short stacking energy: -83.405 Base-Backbone interact. energy: 1.799 local terms energy: -109.247399 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -17.083 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: 1, replica: 6 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -513.523868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.523868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.312491 (E_RNA) where: Base-Base interactions energy: -351.617 where: short stacking energy: -143.770 Base-Backbone interact. energy: -0.706 local terms energy: -161.990135 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -47.181 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: 2, replica: 10 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -466.306483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.306483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.595372 (E_RNA) where: Base-Base interactions energy: -331.043 where: short stacking energy: -141.125 Base-Backbone interact. energy: -0.309 local terms energy: -135.242634 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -34.934 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: 491 Temperature: 1.000000 Total energy: -469.873153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.873153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.904403 (E_RNA) where: Base-Base interactions energy: -314.817 where: short stacking energy: -123.797 Base-Backbone interact. energy: -1.487 local terms energy: -154.599654 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -41.185 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -452.920949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.920949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.456000 (E_RNA) where: Base-Base interactions energy: -293.041 where: short stacking energy: -117.136 Base-Backbone interact. energy: 1.327 local terms energy: -161.742312 where: bonds (distance) C4'-P energy: -30.574 bonds (distance) P-C4' energy: -35.683 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -40.095 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: 5, replica: 4 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -424.517512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.517512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.961555 (E_RNA) where: Base-Base interactions energy: -276.881 where: short stacking energy: -118.863 Base-Backbone interact. energy: -0.506 local terms energy: -147.574559 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -38.107 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -409.182096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.182096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.298480 (E_RNA) where: Base-Base interactions energy: -278.181 where: short stacking energy: -120.369 Base-Backbone interact. energy: -0.676 local terms energy: -130.441876 where: bonds (distance) C4'-P energy: -32.325 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -27.648 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -385.891037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.891037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.327513 (E_RNA) where: Base-Base interactions energy: -242.805 where: short stacking energy: -106.022 Base-Backbone interact. energy: -0.268 local terms energy: -143.254205 where: bonds (distance) C4'-P energy: -33.918 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -29.862 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -347.474086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.474086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.705901 (E_RNA) where: Base-Base interactions energy: -213.191 where: short stacking energy: -93.587 Base-Backbone interact. energy: -0.511 local terms energy: -134.003655 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -25.654 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: 2 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -325.806694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.806694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.819979 (E_RNA) where: Base-Base interactions energy: -202.084 where: short stacking energy: -94.234 Base-Backbone interact. energy: -0.092 local terms energy: -123.643566 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -34.483 flat angles P-C4'-P energy: -10.075 tors. eta vs tors. theta energy: -29.743 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: 10, replica: 7 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -283.509551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.509551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.692097 (E_RNA) where: Base-Base interactions energy: -171.166 where: short stacking energy: -73.166 Base-Backbone interact. energy: -0.205 local terms energy: -112.321176 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -36.422 flat angles C4'-P-C4' energy: -22.342 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -18.904 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: 492 Temperature: 0.900000 Total energy: -523.425310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.425310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.577346 (E_RNA) where: Base-Base interactions energy: -361.845 where: short stacking energy: -146.624 Base-Backbone interact. energy: -0.533 local terms energy: -161.199161 where: bonds (distance) C4'-P energy: -31.604 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -34.860 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -43.822 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -478.126532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.126532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.210381 (E_RNA) where: Base-Base interactions energy: -319.401 where: short stacking energy: -134.654 Base-Backbone interact. energy: -0.796 local terms energy: -158.013735 where: bonds (distance) C4'-P energy: -32.805 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -34.699 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -36.772 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: 9 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -464.816985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.816985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.156629 (E_RNA) where: Base-Base interactions energy: -317.556 where: short stacking energy: -139.649 Base-Backbone interact. energy: 0.993 local terms energy: -148.593753 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -44.984 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: 4, replica: 5 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -439.399145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.399145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.206483 (E_RNA) where: Base-Base interactions energy: -295.001 where: short stacking energy: -127.574 Base-Backbone interact. energy: -0.536 local terms energy: -144.670217 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -39.639 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -442.571084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.571084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.874932 (E_RNA) where: Base-Base interactions energy: -292.211 where: short stacking energy: -123.573 Base-Backbone interact. energy: -0.033 local terms energy: -150.630323 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -33.575 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -35.687 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -405.853205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.853205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.181658 (E_RNA) where: Base-Base interactions energy: -268.756 where: short stacking energy: -112.170 Base-Backbone interact. energy: -0.431 local terms energy: -136.994443 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -35.287 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -34.040 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -346.811999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.811999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.843225 (E_RNA) where: Base-Base interactions energy: -230.410 where: short stacking energy: -100.529 Base-Backbone interact. energy: -1.449 local terms energy: -114.984697 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -20.768 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -352.202713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.202713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.578713 (E_RNA) where: Base-Base interactions energy: -235.799 where: short stacking energy: -125.460 Base-Backbone interact. energy: 0.539 local terms energy: -117.318806 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -15.030 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -33.445 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -333.752400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.752400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.957273 (E_RNA) where: Base-Base interactions energy: -216.513 where: short stacking energy: -93.112 Base-Backbone interact. energy: 0.842 local terms energy: -118.286270 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -18.918 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -26.507 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: 7 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -289.431075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.431075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.848227 (E_RNA) where: Base-Base interactions energy: -175.368 where: short stacking energy: -79.933 Base-Backbone interact. energy: -0.090 local terms energy: -114.390187 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -14.530 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -514.899515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.899515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.940697 (E_RNA) where: Base-Base interactions energy: -352.841 where: short stacking energy: -144.719 Base-Backbone interact. energy: -0.191 local terms energy: -161.908922 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -32.541 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -46.200 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: 9 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -478.364520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.364520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.439403 (E_RNA) where: Base-Base interactions energy: -325.715 where: short stacking energy: -146.590 Base-Backbone interact. energy: 0.888 local terms energy: -153.612147 where: bonds (distance) C4'-P energy: -36.701 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -43.102 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -465.079121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.079121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.329893 (E_RNA) where: Base-Base interactions energy: -328.833 where: short stacking energy: -125.135 Base-Backbone interact. energy: -0.686 local terms energy: -135.811702 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -34.900 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -449.490045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.490045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.729732 (E_RNA) where: Base-Base interactions energy: -300.199 where: short stacking energy: -134.873 Base-Backbone interact. energy: -0.201 local terms energy: -149.329494 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -34.196 flat angles C4'-P-C4' energy: -34.986 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -42.078 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -436.165778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.165778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.613459 (E_RNA) where: Base-Base interactions energy: -291.661 where: short stacking energy: -122.859 Base-Backbone interact. energy: -0.026 local terms energy: -144.926435 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -39.383 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: 6, replica: 4 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -412.904132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.904132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.983688 (E_RNA) where: Base-Base interactions energy: -266.728 where: short stacking energy: -107.794 Base-Backbone interact. energy: 0.069 local terms energy: -146.324600 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -33.689 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -33.309 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -342.892265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.892265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.092647 (E_RNA) where: Base-Base interactions energy: -231.902 where: short stacking energy: -107.714 Base-Backbone interact. energy: -0.949 local terms energy: -110.241615 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -21.156 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -352.635076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.635076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.697045 (E_RNA) where: Base-Base interactions energy: -226.342 where: short stacking energy: -102.423 Base-Backbone interact. energy: -0.122 local terms energy: -126.233429 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -33.785 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -28.373 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -325.816383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.816383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.034225 (E_RNA) where: Base-Base interactions energy: -196.647 where: short stacking energy: -84.369 Base-Backbone interact. energy: -1.495 local terms energy: -127.892090 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -23.305 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: 7 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -300.339368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.339368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.443805 (E_RNA) where: Base-Base interactions energy: -184.036 where: short stacking energy: -91.581 Base-Backbone interact. energy: -0.266 local terms energy: -116.141295 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -20.981 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: 6 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -506.888064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.888064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.135673 (E_RNA) where: Base-Base interactions energy: -354.398 where: short stacking energy: -140.103 Base-Backbone interact. energy: -0.743 local terms energy: -151.995417 where: bonds (distance) C4'-P energy: -28.994 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -44.526 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: 9 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -467.024054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.024054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.563041 (E_RNA) where: Base-Base interactions energy: -313.466 where: short stacking energy: -142.038 Base-Backbone interact. energy: -0.235 local terms energy: -153.862436 where: bonds (distance) C4'-P energy: -28.390 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -42.178 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -445.553979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.553979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.744264 (E_RNA) where: Base-Base interactions energy: -301.398 where: short stacking energy: -124.224 Base-Backbone interact. energy: -0.624 local terms energy: -143.721731 where: bonds (distance) C4'-P energy: -32.223 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -27.799 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -468.972766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.972766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.224797 (E_RNA) where: Base-Base interactions energy: -316.453 where: short stacking energy: -123.657 Base-Backbone interact. energy: -0.421 local terms energy: -152.350017 where: bonds (distance) C4'-P energy: -34.073 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -34.245 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -413.059374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.059374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.211722 (E_RNA) where: Base-Base interactions energy: -280.371 where: short stacking energy: -114.783 Base-Backbone interact. energy: -0.558 local terms energy: -132.282750 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -29.206 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -426.520338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.520338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.696747 (E_RNA) where: Base-Base interactions energy: -284.236 where: short stacking energy: -124.845 Base-Backbone interact. energy: 1.212 local terms energy: -143.671869 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -33.163 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -38.978 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -328.428047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.428047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.686667 (E_RNA) where: Base-Base interactions energy: -193.905 where: short stacking energy: -88.237 Base-Backbone interact. energy: -0.686 local terms energy: -134.095160 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -32.814 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -25.616 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -325.560362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.560362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.734098 (E_RNA) where: Base-Base interactions energy: -213.561 where: short stacking energy: -102.312 Base-Backbone interact. energy: -0.525 local terms energy: -111.648077 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -12.849 tors. eta vs tors. theta energy: -24.770 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: 7 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -313.168270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.168270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.275851 (E_RNA) where: Base-Base interactions energy: -199.000 where: short stacking energy: -104.296 Base-Backbone interact. energy: -0.433 local terms energy: -113.843232 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -23.833 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: 494 Temperature: 1.350000 Total energy: -316.985826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.985826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.503585 (E_RNA) where: Base-Base interactions energy: -193.940 where: short stacking energy: -78.852 Base-Backbone interact. energy: -1.408 local terms energy: -122.156094 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -24.821 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: 1, replica: 6 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -506.986383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.986383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.379473 (E_RNA) where: Base-Base interactions energy: -348.506 where: short stacking energy: -144.284 Base-Backbone interact. energy: 0.427 local terms energy: -159.300791 where: bonds (distance) C4'-P energy: -30.208 bonds (distance) P-C4' energy: -32.421 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -43.054 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -470.723301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.723301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.873261 (E_RNA) where: Base-Base interactions energy: -318.450 where: short stacking energy: -138.725 Base-Backbone interact. energy: -0.607 local terms energy: -151.817125 where: bonds (distance) C4'-P energy: -30.831 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -39.081 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: 495 Temperature: 1.000000 Total energy: -450.233090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.233090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.233909 (E_RNA) where: Base-Base interactions energy: -300.771 where: short stacking energy: -135.876 Base-Backbone interact. energy: -0.025 local terms energy: -150.437567 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -45.409 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -475.361020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.361020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.394520 (E_RNA) where: Base-Base interactions energy: -317.170 where: short stacking energy: -137.926 Base-Backbone interact. energy: -0.249 local terms energy: -157.974937 where: bonds (distance) C4'-P energy: -31.169 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -37.220 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -43.207 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: 4 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -435.212204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.212204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.330191 (E_RNA) where: Base-Base interactions energy: -297.873 where: short stacking energy: -134.115 Base-Backbone interact. energy: -0.237 local terms energy: -137.220456 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -37.459 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -435.973290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.973290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.297665 (E_RNA) where: Base-Base interactions energy: -298.785 where: short stacking energy: -126.923 Base-Backbone interact. energy: -0.278 local terms energy: -137.234893 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -32.867 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -35.476 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: 7, replica: 8 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -357.891916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.891916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.069447 (E_RNA) where: Base-Base interactions energy: -249.188 where: short stacking energy: -105.115 Base-Backbone interact. energy: -0.997 local terms energy: -107.884403 where: bonds (distance) C4'-P energy: -11.759 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -26.872 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -312.224045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.224045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.324399 (E_RNA) where: Base-Base interactions energy: -195.983 where: short stacking energy: -102.085 Base-Backbone interact. energy: -0.161 local terms energy: -116.181309 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -27.380 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: 9, replica: 1 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -319.368743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.368743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.518674 (E_RNA) where: Base-Base interactions energy: -202.809 where: short stacking energy: -91.095 Base-Backbone interact. energy: -0.929 local terms energy: -115.780874 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -21.080 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -23.673 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: 2 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -317.022133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.022133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.081886 (E_RNA) where: Base-Base interactions energy: -201.343 where: short stacking energy: -88.236 Base-Backbone interact. energy: -1.067 local terms energy: -115.671774 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -23.146 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -21.980 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: 3 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -482.420580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.420580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.806183 (E_RNA) where: Base-Base interactions energy: -328.248 where: short stacking energy: -144.442 Base-Backbone interact. energy: -0.965 local terms energy: -153.593109 where: bonds (distance) C4'-P energy: -32.561 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -42.754 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -508.011105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.011105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.314137 (E_RNA) where: Base-Base interactions energy: -348.744 where: short stacking energy: -143.222 Base-Backbone interact. energy: -0.728 local terms energy: -158.842036 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -30.810 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -47.792 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: 10 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -459.917187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.917187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.058129 (E_RNA) where: Base-Base interactions energy: -312.157 where: short stacking energy: -125.104 Base-Backbone interact. energy: -2.336 local terms energy: -145.565834 where: bonds (distance) C4'-P energy: -32.823 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -32.692 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: 9 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -452.737741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.737741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.166435 (E_RNA) where: Base-Base interactions energy: -301.686 where: short stacking energy: -130.147 Base-Backbone interact. energy: 0.354 local terms energy: -151.834546 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -35.394 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -38.542 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -440.498729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.498729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.838410 (E_RNA) where: Base-Base interactions energy: -297.621 where: short stacking energy: -128.639 Base-Backbone interact. energy: -0.152 local terms energy: -143.065946 where: bonds (distance) C4'-P energy: -33.024 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -22.290 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -39.228 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -402.861774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.861774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.597925 (E_RNA) where: Base-Base interactions energy: -284.206 where: short stacking energy: -108.475 Base-Backbone interact. energy: 4.811 local terms energy: -124.202918 where: bonds (distance) C4'-P energy: -30.256 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -9.582 tors. eta vs tors. theta energy: -24.614 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -385.796277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.796277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.862853 (E_RNA) where: Base-Base interactions energy: -255.727 where: short stacking energy: -107.471 Base-Backbone interact. energy: -0.193 local terms energy: -129.942666 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -37.747 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: -28.901 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -302.186674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.186674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.244043 (E_RNA) where: Base-Base interactions energy: -200.076 where: short stacking energy: -96.043 Base-Backbone interact. energy: -0.180 local terms energy: -101.987458 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -9.204 tors. eta vs tors. theta energy: -18.121 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: 2 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -321.607902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.607902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.172149 (E_RNA) where: Base-Base interactions energy: -220.806 where: short stacking energy: -82.857 Base-Backbone interact. energy: -0.987 local terms energy: -100.378780 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -16.403 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -302.594022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.594022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.713088 (E_RNA) where: Base-Base interactions energy: -182.485 where: short stacking energy: -83.115 Base-Backbone interact. energy: -0.353 local terms energy: -119.874937 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -32.343 flat angles C4'-P-C4' energy: -18.996 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -21.968 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: 3 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -469.515287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.515287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.900893 (E_RNA) where: Base-Base interactions energy: -319.811 where: short stacking energy: -142.942 Base-Backbone interact. energy: -0.612 local terms energy: -149.477776 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -41.840 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -517.660504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.660504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.916181 (E_RNA) where: Base-Base interactions energy: -347.526 where: short stacking energy: -134.065 Base-Backbone interact. energy: -0.774 local terms energy: -169.616302 where: bonds (distance) C4'-P energy: -32.919 bonds (distance) P-C4' energy: -33.539 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -44.173 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -441.773550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.773550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.906015 (E_RNA) where: Base-Base interactions energy: -296.993 where: short stacking energy: -116.634 Base-Backbone interact. energy: 0.004 local terms energy: -144.917069 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -34.585 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -458.620351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.620351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.829988 (E_RNA) where: Base-Base interactions energy: -312.150 where: short stacking energy: -133.043 Base-Backbone interact. energy: -0.249 local terms energy: -146.431032 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -35.010 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -428.296815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.296815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.411502 (E_RNA) where: Base-Base interactions energy: -295.373 where: short stacking energy: -127.782 Base-Backbone interact. energy: -0.303 local terms energy: -133.735576 where: bonds (distance) C4'-P energy: -31.224 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -34.915 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -402.259086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.259086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.668595 (E_RNA) where: Base-Base interactions energy: -265.433 where: short stacking energy: -121.064 Base-Backbone interact. energy: -0.638 local terms energy: -136.598026 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -35.308 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: 4 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -396.400503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.400503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.467346 (E_RNA) where: Base-Base interactions energy: -261.353 where: short stacking energy: -116.272 Base-Backbone interact. energy: -0.978 local terms energy: -134.135475 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -32.929 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -31.060 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -355.638233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.638233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.875411 (E_RNA) where: Base-Base interactions energy: -231.347 where: short stacking energy: -88.729 Base-Backbone interact. energy: 1.054 local terms energy: -125.582782 where: bonds (distance) C4'-P energy: -30.548 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -23.776 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -317.472474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.472474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.149157 (E_RNA) where: Base-Base interactions energy: -202.943 where: short stacking energy: -98.944 Base-Backbone interact. energy: -0.229 local terms energy: -114.977126 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -17.426 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -290.994878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.994878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.112014 (E_RNA) where: Base-Base interactions energy: -178.415 where: short stacking energy: -81.805 Base-Backbone interact. energy: -0.263 local terms energy: -112.433625 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -33.749 flat angles C4'-P-C4' energy: -22.048 flat angles P-C4'-P energy: -13.097 tors. eta vs tors. theta energy: -20.039 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: 6 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -517.738521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.738521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.829557 (E_RNA) where: Base-Base interactions energy: -350.812 where: short stacking energy: -139.995 Base-Backbone interact. energy: -0.444 local terms energy: -166.573557 where: bonds (distance) C4'-P energy: -33.041 bonds (distance) P-C4' energy: -32.777 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -46.018 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: 3 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -465.546343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.546343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.875114 (E_RNA) where: Base-Base interactions energy: -311.854 where: short stacking energy: -137.112 Base-Backbone interact. energy: -0.188 local terms energy: -153.832604 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -32.510 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -42.009 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -456.790742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.790742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.074397 (E_RNA) where: Base-Base interactions energy: -303.905 where: short stacking energy: -130.856 Base-Backbone interact. energy: -0.663 local terms energy: -152.506628 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -33.426 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -39.318 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -449.496757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.496757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.496757 (E_RNA) where: Base-Base interactions energy: -309.602 where: short stacking energy: -135.487 Base-Backbone interact. energy: -0.154 local terms energy: -139.740451 where: bonds (distance) C4'-P energy: -30.173 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -35.231 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: 5, replica: 5 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -417.998934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.998934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.487062 (E_RNA) where: Base-Base interactions energy: -287.048 where: short stacking energy: -120.399 Base-Backbone interact. energy: -0.112 local terms energy: -131.326637 where: bonds (distance) C4'-P energy: -32.293 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -32.766 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -361.143903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.143903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.372484 (E_RNA) where: Base-Base interactions energy: -226.169 where: short stacking energy: -107.335 Base-Backbone interact. energy: -0.576 local terms energy: -134.627788 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -28.275 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -411.102775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.102775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.310405 (E_RNA) where: Base-Base interactions energy: -277.321 where: short stacking energy: -125.440 Base-Backbone interact. energy: -0.263 local terms energy: -133.726181 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -32.789 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -29.466 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -311.219020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.219020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.442415 (E_RNA) where: Base-Base interactions energy: -196.518 where: short stacking energy: -82.336 Base-Backbone interact. energy: -0.445 local terms energy: -114.479075 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -20.623 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -19.483 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: 1 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -316.880389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.880389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.040490 (E_RNA) where: Base-Base interactions energy: -205.163 where: short stacking energy: -90.130 Base-Backbone interact. energy: -0.672 local terms energy: -111.205523 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -21.520 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -311.756160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.756160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.027973 (E_RNA) where: Base-Base interactions energy: -191.021 where: short stacking energy: -89.330 Base-Backbone interact. energy: -0.378 local terms energy: -120.628533 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -35.262 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -15.585 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: 1, replica: 6 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -522.763060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.763060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.535951 (E_RNA) where: Base-Base interactions energy: -362.446 where: short stacking energy: -149.667 Base-Backbone interact. energy: -0.200 local terms energy: -160.889739 where: bonds (distance) C4'-P energy: -30.550 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -27.796 tors. eta vs tors. theta energy: -43.545 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -456.485322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.485322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.737036 (E_RNA) where: Base-Base interactions energy: -303.710 where: short stacking energy: -132.462 Base-Backbone interact. energy: 0.234 local terms energy: -153.260995 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -41.071 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: 3 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -460.078250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.078250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.445069 (E_RNA) where: Base-Base interactions energy: -306.199 where: short stacking energy: -133.507 Base-Backbone interact. energy: -0.123 local terms energy: -154.123691 where: bonds (distance) C4'-P energy: -30.721 bonds (distance) P-C4' energy: -35.072 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -40.106 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: 4, replica: 9 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -446.672700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.672700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.751835 (E_RNA) where: Base-Base interactions energy: -295.606 where: short stacking energy: -131.478 Base-Backbone interact. energy: 0.725 local terms energy: -151.871067 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -41.368 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: 5 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -427.056999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.056999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.454127 (E_RNA) where: Base-Base interactions energy: -291.774 where: short stacking energy: -127.986 Base-Backbone interact. energy: -1.797 local terms energy: -133.882692 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -32.056 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -27.408 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -415.799433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.799433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.081059 (E_RNA) where: Base-Base interactions energy: -288.335 where: short stacking energy: -115.125 Base-Backbone interact. energy: -0.350 local terms energy: -127.395391 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -33.025 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -28.052 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: 8 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -351.686526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.686526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.941187 (E_RNA) where: Base-Base interactions energy: -227.606 where: short stacking energy: -105.703 Base-Backbone interact. energy: -0.324 local terms energy: -124.011987 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -26.376 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -345.085934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.085934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.107127 (E_RNA) where: Base-Base interactions energy: -232.739 where: short stacking energy: -99.081 Base-Backbone interact. energy: -0.287 local terms energy: -112.080750 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -23.186 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: 499 Temperature: 1.300000 Total energy: -341.267501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.267501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.233557 (E_RNA) where: Base-Base interactions energy: -225.616 where: short stacking energy: -108.480 Base-Backbone interact. energy: -0.602 local terms energy: -116.015675 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -34.717 flat angles P-C4'-P energy: -8.843 tors. eta vs tors. theta energy: -24.292 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -313.731173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.731173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.076428 (E_RNA) where: Base-Base interactions energy: -198.255 where: short stacking energy: -85.061 Base-Backbone interact. energy: -0.101 local terms energy: -115.720736 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -18.279 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -18.065 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -520.952812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.952812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.094781 (E_RNA) where: Base-Base interactions energy: -361.059 where: short stacking energy: -148.004 Base-Backbone interact. energy: -0.829 local terms energy: -159.207270 where: bonds (distance) C4'-P energy: -30.718 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -454.592768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.592768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.843910 (E_RNA) where: Base-Base interactions energy: -298.641 where: short stacking energy: -135.980 Base-Backbone interact. energy: -0.023 local terms energy: -156.179673 where: bonds (distance) C4'-P energy: -33.074 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -41.955 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: 3 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -449.984567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.984567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.434751 (E_RNA) where: Base-Base interactions energy: -303.327 where: short stacking energy: -137.045 Base-Backbone interact. energy: -0.897 local terms energy: -146.211038 where: bonds (distance) C4'-P energy: -31.192 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -42.872 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: 9 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -432.435578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.435578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.435578 (E_RNA) where: Base-Base interactions energy: -285.799 where: short stacking energy: -117.792 Base-Backbone interact. energy: -0.666 local terms energy: -145.970585 where: bonds (distance) C4'-P energy: -33.492 bonds (distance) P-C4' energy: -32.165 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -34.133 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: 500 Temperature: 1.100000 Total energy: -442.958823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.958823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.576542 (E_RNA) where: Base-Base interactions energy: -307.560 where: short stacking energy: -119.961 Base-Backbone interact. energy: -0.045 local terms energy: -135.971477 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -32.677 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -31.165 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -416.062108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.062108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.179972 (E_RNA) where: Base-Base interactions energy: -278.407 where: short stacking energy: -111.608 Base-Backbone interact. energy: -0.127 local terms energy: -137.646616 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -34.461 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: 1 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -394.146208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.146208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.270059 (E_RNA) where: Base-Base interactions energy: -267.541 where: short stacking energy: -112.374 Base-Backbone interact. energy: -0.091 local terms energy: -126.638273 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -36.341 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -365.003905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.003905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.119933 (E_RNA) where: Base-Base interactions energy: -233.136 where: short stacking energy: -113.981 Base-Backbone interact. energy: -0.124 local terms energy: -131.859997 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -27.877 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: 2 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -357.241767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.241767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.760643 (E_RNA) where: Base-Base interactions energy: -242.341 where: short stacking energy: -95.496 Base-Backbone interact. energy: -0.110 local terms energy: -115.309565 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -9.327 tors. eta vs tors. theta energy: -28.703 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -294.353300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.353300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.027868 (E_RNA) where: Base-Base interactions energy: -189.842 where: short stacking energy: -96.851 Base-Backbone interact. energy: 0.008 local terms energy: -105.194151 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -22.044 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -19.687 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -499.832411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.832411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.506033 (E_RNA) where: Base-Base interactions energy: -343.759 where: short stacking energy: -144.606 Base-Backbone interact. energy: -1.534 local terms energy: -155.213175 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -44.117 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: 2, replica: 3 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -463.514113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.514113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.985343 (E_RNA) where: Base-Base interactions energy: -305.902 where: short stacking energy: -133.509 Base-Backbone interact. energy: -0.111 local terms energy: -157.971983 where: bonds (distance) C4'-P energy: -33.761 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -43.882 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -451.156490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.156490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.156490 (E_RNA) where: Base-Base interactions energy: -305.199 where: short stacking energy: -126.947 Base-Backbone interact. energy: -0.070 local terms energy: -145.887273 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -34.248 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -41.157 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: 501 Temperature: 1.050000 Total energy: -454.218957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.218957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.197520 (E_RNA) where: Base-Base interactions energy: -307.286 where: short stacking energy: -133.750 Base-Backbone interact. energy: -1.306 local terms energy: -146.604750 where: bonds (distance) C4'-P energy: -31.965 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -32.444 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: 5, replica: 9 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -445.368976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.368976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.955924 (E_RNA) where: Base-Base interactions energy: -297.032 where: short stacking energy: -126.440 Base-Backbone interact. energy: -0.445 local terms energy: -148.479014 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -34.390 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -34.256 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: 4 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -395.586453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.586453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.872303 (E_RNA) where: Base-Base interactions energy: -267.218 where: short stacking energy: -113.645 Base-Backbone interact. energy: -0.980 local terms energy: -127.674179 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -31.389 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -336.202527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.202527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.381569 (E_RNA) where: Base-Base interactions energy: -212.529 where: short stacking energy: -108.771 Base-Backbone interact. energy: -0.839 local terms energy: -123.013944 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -24.096 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -331.455633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.455633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.873729 (E_RNA) where: Base-Base interactions energy: -212.730 where: short stacking energy: -82.421 Base-Backbone interact. energy: -0.565 local terms energy: -118.578046 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -21.584 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: 9, replica: 8 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -344.703661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.703661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.129069 (E_RNA) where: Base-Base interactions energy: -228.346 where: short stacking energy: -101.697 Base-Backbone interact. energy: -1.166 local terms energy: -115.617327 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -22.348 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -292.300404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.300404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.373516 (E_RNA) where: Base-Base interactions energy: -184.028 where: short stacking energy: -84.296 Base-Backbone interact. energy: -0.199 local terms energy: -108.146610 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -31.604 flat angles C4'-P-C4' energy: -24.000 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -16.034 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) replica 6 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 26520489 moves confirmed later: 29980065 all moves confirmed: 56500554 percent of confirmed moves: 7.062569 current total energy: -467.300117 recalc. total energy: -467.300117 replica 3 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 26377339 moves confirmed later: 29756938 all moves confirmed: 56134277 percent of confirmed moves: 7.016785 current total energy: -382.109272 recalc. total energy: -382.109272 replica 5 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 24250272 moves confirmed later: 26901664 all moves confirmed: 51151936 percent of confirmed moves: 6.393992 current total energy: -410.198130 recalc. total energy: -410.198130 replica 10 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 27827113 moves confirmed later: 31708861 all moves confirmed: 59535974 percent of confirmed moves: 7.441997 current total energy: -413.148054 recalc. total energy: -413.148054 replica 4 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 31758955 moves confirmed later: 37045600 all moves confirmed: 68804555 percent of confirmed moves: 8.600569 current total energy: -362.219636 recalc. total energy: -362.219636 replica 9 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 29734648 moves confirmed later: 34282645 all moves confirmed: 64017293 percent of confirmed moves: 8.002162 current total energy: -366.753365 recalc. total energy: -366.753365 replica 1 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 25844615 moves confirmed later: 29057513 all moves confirmed: 54902128 percent of confirmed moves: 6.862766 current total energy: -289.013982 recalc. total energy: -289.013982 replica 2 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 33581554 moves confirmed later: 39421074 all moves confirmed: 73002628 percent of confirmed moves: 9.125329 current total energy: -237.927320 recalc. total energy: -237.927320 replica 8 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 37252208 moves confirmed later: 44343629 all moves confirmed: 81595837 percent of confirmed moves: 10.199480 current total energy: -243.866327 recalc. total energy: -243.866327 replica 7 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 38055816 moves confirmed later: 45476454 all moves confirmed: 83532270 percent of confirmed moves: 10.441534 current total energy: -220.561560 recalc. total energy: -220.561560 out arg RESULTS//1/BECN1-b553302b_01 Time of doing 8000000 iterations: 11069.903 seconds